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

C69H95Cl3N22O10 — CID 159221864

IUPAC4-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
SMILESCC(C)(C)OC(=O)NC(=NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1)NC(=O)OC(C)(C)C.NC(N)=NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1.NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C30H43ClN8O6.C20H27ClN8O2.C19H25ClN6O2/c1-29(2,3)44-27(40)37-26(38-28(41)45-30(4,5)6)33-16-20-13-11-19(12-14-20)15-32-24-23(39(42)43)18-35-25(36-24)34-17-21-9-7-8-10-22(21)31;21-16-4-2-1-3-15(16)11-26-20-27-12-17(29(30)31)18(28-20)24-9-13-5-7-14(8-6-13)10-25-19(22)23;20-16-4-2-1-3-15(16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-7-5-13(9-21)6-8-14/h7-10,18-20H,11-17H2,1-6H3,(H2,32,34,35,36)(H2,33,37,38,40,41);1-4,12-14H,5-11H2,(H4,22,23,25)(H2,24,26,27,28);1-4,12-14H,5-11,21H2,(H2,22,23,24,25)
InChIKeyKRUHERIUTILUFZ-UHFFFAOYSA-N
MW1499.02 g/mol
LogP13.24
Rot. Bonds26

About 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

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 (PubChem CID 159221864) has the molecular formula C69H95Cl3N22O10 and a molecular weight of 1499.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID159221864
Molecular FormulaC69H95Cl3N22O10
Molecular Weight1499.02 g/mol
Exact Mass1496.67
IUPAC Name4-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
SMILESCC(C)(C)OC(=O)NC(=NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1)NC(=O)OC(C)(C)C.NC(N)=NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1.NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C30H43ClN8O6.C20H27ClN8O2.C19H25ClN6O2/c1-29(2,3)44-27(40)37-26(38-28(41)45-30(4,5)6)33-16-20-13-11-19(12-14-20)15-32-24-23(39(42)43)18-35-25(36-24)34-17-21-9-7-8-10-22(21)31;21-16-4-2-1-3-15(16)11-26-20-27-12-17(29(30)31)18(28-20)24-9-13-5-7-14(8-6-13)10-25-19(22)23;20-16-4-2-1-3-15(16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-7-5-13(9-21)6-8-14/h7-10,18-20H,11-17H2,1-6H3,(H2,32,34,35,36)(H2,33,37,38,40,41);1-4,12-14H,5-11H2,(H4,22,23,25)(H2,24,26,27,28);1-4,12-14H,5-11,21H2,(H2,22,23,24,25)
InChIKeyKRUHERIUTILUFZ-UHFFFAOYSA-N
XLogP13.24
TPSA458.38 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001499.02
LogP ≤ 513.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 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 4-[2-({2-[(6-amino-5-nitro(2-pyridyl))amino]ethyl}amino)-4-(2,4-dichlorophenyl)pyrimidin-5-yl]piperazinecarboxylate
CID 22142685
Tert-butyl 4-[4-(2,4-dichlorophenyl)-2-({2-[(5-nitro(2-pyridyl))amino]ethyl}amino)pyrimidin-5-yl]piperazinecarboxylate
CID 22142789
Tert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 22142898
Tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 22142946
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
CID 57722656
[4-({2-[(4-Chloro-pyridin-3-ylmethyl)-amino]-5-nitro-pyrimidin-4-ylamino}-methyl)-cyclohexyl]-carbamic acid tert-butyl ester
CID 57885775
tert-butyl N-[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58325203
tert-butyl N-[3-[[4-[(2,6-dichlorophenyl)methylamino]-5-nitropyrimidin-2-yl]amino]propyl]carbamate
CID 59705224
tert-butyl N-[(1R,2S,3R,7R)-7-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]carbamate
CID 68333077
2,2-bis[acetyl-[(2-methylpropan-2-yl)oxy]amino]-N,N-bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]acetamide
CID 87778699
tert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate
CID 87778706

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC(=NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1)NC(=O)OC(C)(C)C.NC(N)=NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1.NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 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?
The InChIKey is KRUHERIUTILUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43ClN8O6.C20H27ClN8O2.C19H25ClN6O2/c1-29(2,3)44-27(40)37-26(38-28(41)45-30(4,5)6)33-16-20-13-11-19(12-14-20)15-32-24-23(39(42)43)18-35-25(36-24)34-17-21-9-7-8-10-22(21)31;21-16-4-2-1-3-15(16)11-26-20-27-12-17(29(30)31)18(28-20)24-9-13-5-7-14(8-6-13)10-25-19(22)23;20-16-4-2-1-3-15(16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-7-5-13(9-21)6-8-14/h7-10,18-20H,11-17H2,1-6H3,(H2,32,34,35,36)(H2,33,37,38,40,41);1-4,12-14H,5-11H2,(H4,22,23,25)(H2,24,26,27,28);1-4,12-14H,5-11,21H2,(H2,22,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 1499.02 g/mol, XLogP of 13.24, 26 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159221864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).