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)

C72H102Cl5N21O13 — CID 158139772

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)
SMILESCC(=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
InChIInChI=1S/C25H35N7O5.C23H33N7O4.C20H27N7O3.C2H3ClO.2CH2Cl2/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;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;2*1H2
InChIKeyFTUGYOZQABTLEQ-UHFFFAOYSA-N
MW1647.01 g/mol
LogP15.02
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)

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) (PubChem CID 158139772) has the molecular formula C72H102Cl5N21O13 and a molecular weight of 1647.01 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).

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)
PubChem CID158139772
Molecular FormulaC72H102Cl5N21O13
Molecular Weight1647.01 g/mol
Exact Mass1643.64
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)
SMILESCC(=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
InChIInChI=1S/C25H35N7O5.C23H33N7O4.C20H27N7O3.C2H3ClO.2CH2Cl2/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;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;2*1H2
InChIKeyFTUGYOZQABTLEQ-UHFFFAOYSA-N
XLogP15.02
TPSA482.91 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001647.01
LogP ≤ 515.02
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
CID 57885569
(4-{[5-Nitro-2-(3-piperidin-1-yl-benzylamino)-pyrimidin-4-ylamino]-methyl}-cyclohexyl)-carbamic acid tert-butyl ester
CID 57885629
tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
CID 57885662
[4-({2-[(4-Chloro-pyridin-3-ylmethyl)-amino]-5-nitro-pyrimidin-4-ylamino}-methyl)-cyclohexyl]-carbamic acid tert-butyl ester
CID 57885775
(4-{[2-(1,2-Diphenyl-ethylamino)-5-nitro-pyrimidin-4-ylamino]-methyl}-cyclohexyl)-carbamic acid tert-butyl ester
CID 59845663
{3'-[(4-{[4-(4-Acetyl-piperazin-1-yl)-cyclohexylmethyl]-amino}-5-nitro-pyrimidin-2-ylamino)-methyl]-2'-methyl-biphenyl-3-ylmethyl}-carbamic acid tert-butyl ester
CID 59868043
tert-butyl N-[4-[[[2-[(4-aminophenyl)methyl]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
CID 69060899
tert-butyl N-[4-[[[2-[benzyl(piperidin-3-yl)amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
CID 69337173
tert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]-N-[2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethylcarbamoyloxy]carbamate
CID 88185868
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
CID 157456377
N-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate;tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine
CID 157808149

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)?
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) (CID 158139772) 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).
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)?
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) is 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.
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)?
The InChIKey is FTUGYOZQABTLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O5.C23H33N7O4.C20H27N7O3.C2H3ClO.2CH2Cl2/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;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;2*1H2.
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)?
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) has a molecular weight of 1647.01 g/mol, XLogP of 15.02, 25 rotatable bonds, 12 hydrogen bond donors, and 27 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) is sourced from PubChem (CID 158139772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).