acetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane);methane;2,2,2-trifluoroacetaldehyde

C75H107Cl5F3N21O14 — CID 158423371

IUPACacetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane);methane;2,2,2-trifluoroacetaldehyde
SMILESC.CC(=O)Cl.CC(=O)Nc1ccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)cc1.CC(=O)Nc1ccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(NC(=O)OC(C)(C)C)CC3)n2)cc1.CC(C)(C)OC(=O)NC1CCC(CNc2nc(NCc3ccc(N)cc3)ncc2[N+](=O)[O-])CC1.ClCCl.ClCCl.O=CC(F)(F)F
InChIInChI=1S/C25H35N7O5.C23H33N7O4.C20H27N7O3.C2H3ClO.C2HF3O.2CH2Cl2.CH4/c1-16(33)29-19-9-5-18(6-10-19)14-27-23-28-15-21(32(35)36)22(31-23)26-13-17-7-11-20(12-8-17)30-24(34)37-25(2,3)4;1-23(2,3)34-22(31)28-18-10-6-16(7-11-18)12-25-20-19(30(32)33)14-27-21(29-20)26-13-15-4-8-17(24)9-5-15;1-13(28)25-17-8-4-15(5-9-17)11-23-20-24-12-18(27(29)30)19(26-20)22-10-14-2-6-16(21)7-3-14;1-2(3)4;3-2(4,5)1-6;2*2-1-3;/h5-6,9-10,15,17,20H,7-8,11-14H2,1-4H3,(H,29,33)(H,30,34)(H2,26,27,28,31);4-5,8-9,14,16,18H,6-7,10-13,24H2,1-3H3,(H,28,31)(H2,25,26,27,29);4-5,8-9,12,14,16H,2-3,6-7,10-11,21H2,1H3,(H,25,28)(H2,22,23,24,26);1H3;1H;2*1H2;1H4
InChIKeyHATGGFCRPDGZGE-UHFFFAOYSA-N
MW1761.07 g/mol
LogP16.41
Rot. Bonds25

About acetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane);methane;2,2,2-trifluoroacetaldehyde

acetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane);methane;2,2,2-trifluoroacetaldehyde (PubChem CID 158423371) has the molecular formula C75H107Cl5F3N21O14 and a molecular weight of 1761.07 g/mol. Its IUPAC name is acetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane);methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nameacetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane);methane;2,2,2-trifluoroacetaldehyde
PubChem CID158423371
Molecular FormulaC75H107Cl5F3N21O14
Molecular Weight1761.07 g/mol
Exact Mass1757.67
IUPAC Nameacetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane);methane;2,2,2-trifluoroacetaldehyde
SMILESC.CC(=O)Cl.CC(=O)Nc1ccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)cc1.CC(=O)Nc1ccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(NC(=O)OC(C)(C)C)CC3)n2)cc1.CC(C)(C)OC(=O)NC1CCC(CNc2nc(NCc3ccc(N)cc3)ncc2[N+](=O)[O-])CC1.ClCCl.ClCCl.O=CC(F)(F)F
InChIInChI=1S/C25H35N7O5.C23H33N7O4.C20H27N7O3.C2H3ClO.C2HF3O.2CH2Cl2.CH4/c1-16(33)29-19-9-5-18(6-10-19)14-27-23-28-15-21(32(35)36)22(31-23)26-13-17-7-11-20(12-8-17)30-24(34)37-25(2,3)4;1-23(2,3)34-22(31)28-18-10-6-16(7-11-18)12-25-20-19(30(32)33)14-27-21(29-20)26-13-15-4-8-17(24)9-5-15;1-13(28)25-17-8-4-15(5-9-17)11-23-20-24-12-18(27(29)30)19(26-20)22-10-14-2-6-16(21)7-3-14;1-2(3)4;3-2(4,5)1-6;2*2-1-3;/h5-6,9-10,15,17,20H,7-8,11-14H2,1-4H3,(H,29,33)(H,30,34)(H2,26,27,28,31);4-5,8-9,14,16,18H,6-7,10-13,24H2,1-3H3,(H,28,31)(H2,25,26,27,29);4-5,8-9,12,14,16H,2-3,6-7,10-11,21H2,1H3,(H,25,28)(H2,22,23,24,26);1H3;1H;2*1H2;1H4
InChIKeyHATGGFCRPDGZGE-UHFFFAOYSA-N
XLogP16.41
TPSA499.98 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001761.07
LogP ≤ 516.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze acetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane);methane;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-5-chloro-1H-pyridin-2-one;4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-1H-pyridin-2-one;4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine
CID 157533331
2-aminobenzenethiol;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(2-aminophenyl)sulfanylphenyl]methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[[2-[[2-(2-aminophenyl)sulfanylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-iodophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;(2-iodophenyl)methanamine;methane;2,2,2-trifluoroacetaldehyde
CID 160396361
4-N-[(4-aminocyclohexyl)methyl]-2-N-(isoquinolin-1-ylmethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(isoquinolin-1-ylmethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;isoquinoline-1-carbonitrile;isoquinolin-1-ylmethanamine;methane;methanol;2,2,2-trifluoroacetaldehyde
CID 161962875
4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-chloro-3-pyridinyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;(4-chloro-3-pyridinyl)methanamine
CID 157963758
acetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane)
CID 158139772
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[N'-[[4-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[[4-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]guanidine
CID 159221864
4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;1,2-diphenylethanamine;hydrochloride
CID 159435100
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-(pyridin-3-ylmethyl)carbamate;dichloromethane;methane;(1-oxidopyridin-1-ium-3-yl)methanamine;2-oxoboranylethynol;pyridin-3-ylmethanamine
CID 160561871
4-N-[1-(aminomethyl)cyclohexyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4,5-triamine;tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;ethyl 2-oxoacetate;5-(4-methylpiperazin-1-yl)pyridin-2-amine
CID 160678307
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-(pyridin-3-ylmethyl)carbamate;dichloromethane;(1-oxidopyridin-1-ium-3-yl)methanamine;2-oxoboranylethynol;pyridin-3-ylmethanamine
CID 161652945

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane);methane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of acetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane);methane;2,2,2-trifluoroacetaldehyde (CID 158423371) is acetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane);methane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for acetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane);methane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for acetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane);methane;2,2,2-trifluoroacetaldehyde is C.CC(=O)Cl.CC(=O)Nc1ccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)cc1.CC(=O)Nc1ccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(NC(=O)OC(C)(C)C)CC3)n2)cc1.CC(C)(C)OC(=O)NC1CCC(CNc2nc(NCc3ccc(N)cc3)ncc2[N+](=O)[O-])CC1.ClCCl.ClCCl.O=CC(F)(F)F.
What is the InChIKey of acetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane);methane;2,2,2-trifluoroacetaldehyde?
The InChIKey is HATGGFCRPDGZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O5.C23H33N7O4.C20H27N7O3.C2H3ClO.C2HF3O.2CH2Cl2.CH4/c1-16(33)29-19-9-5-18(6-10-19)14-27-23-28-15-21(32(35)36)22(31-23)26-13-17-7-11-20(12-8-17)30-24(34)37-25(2,3)4;1-23(2,3)34-22(31)28-18-10-6-16(7-11-18)12-25-20-19(30(32)33)14-27-21(29-20)26-13-15-4-8-17(24)9-5-15;1-13(28)25-17-8-4-15(5-9-17)11-23-20-24-12-18(27(29)30)19(26-20)22-10-14-2-6-16(21)7-3-14;1-2(3)4;3-2(4,5)1-6;2*2-1-3;/h5-6,9-10,15,17,20H,7-8,11-14H2,1-4H3,(H,29,33)(H,30,34)(H2,26,27,28,31);4-5,8-9,14,16,18H,6-7,10-13,24H2,1-3H3,(H,28,31)(H2,25,26,27,29);4-5,8-9,12,14,16H,2-3,6-7,10-11,21H2,1H3,(H,25,28)(H2,22,23,24,26);1H3;1H;2*1H2;1H4.
What are the key properties of acetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane);methane;2,2,2-trifluoroacetaldehyde?
acetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane);methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1761.07 g/mol, XLogP of 16.41, 25 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane);methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158423371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).