4-N-[(4-aminocyclohexyl)methyl]-2-N-benzyl-5-chloropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol

C76H109Cl2N23O8 — CID 162017580

About 4-N-[(4-aminocyclohexyl)methyl]-2-N-benzyl-5-chloropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol

4-N-[(4-aminocyclohexyl)methyl]-2-N-benzyl-5-chloropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol (PubChem CID 162017580) has the molecular formula C76H109Cl2N23O8 and a molecular weight of 1543.77 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-2-N-benzyl-5-chloropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-N-[(4-aminocyclohexyl)methyl]-2-N-benzyl-5-chloropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol
• PubChem CID: 162017580
• Molecular Formula: C76H109Cl2N23O8
• Molecular Weight: 1543.77 g/mol
• Exact Mass: 1541.82
• IUPAC Name: 4-N-[(4-aminocyclohexyl)methyl]-2-N-benzyl-5-chloropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol
• SMILES: CC1(C)CC[C@@H](O)C[C@H]1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.COc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.Cc1cc(Cl)ccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.NC1CCC(CNc2nc(NCc3ccccc3)ncc2Cl)CC1
• InChI: InChI=1S/C20H34N6O3.C19H25ClN6O2.C19H26N6O3.C18H24ClN5/c1-20(2)8-7-16(27)9-14(20)11-23-19-24-12-17(26(28)29)18(25-19)22-10-13-3-5-15(21)6-4-13;1-12-8-15(20)5-4-14(12)10-23-19-24-11-17(26(27)28)18(25-19)22-9-13-2-6-16(21)7-3-13;1-28-17-5-3-2-4-14(17)11-22-19-23-12-16(25(26)27)18(24-19)21-10-13-6-8-15(20)9-7-13;19-16-12-23-18(22-11-13-4-2-1-3-5-13)24-17(16)21-10-14-6-8-15(20)9-7-14/h12-16,27H,3-11,21H2,1-2H3,(H2,22,23,24,25);4-5,8,11,13,16H,2-3,6-7,9-10,21H2,1H3,(H2,22,23,24,25);2-5,12-13,15H,6-11,20H2,1H3,(H2,21,22,23,24);1-5,12,14-15H,6-11,20H2,(H2,21,22,23,24)/t13?,14-,15?,16+;;;/m0.../s1
• InChIKey: YUHWDLNVJQMCNY-ACIZYRADSA-N
• XLogP: 13.41
• TPSA: 462.32 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1543.77
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-benzyl-5-chloropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol?

The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-benzyl-5-chloropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol (CID 162017580) is 4-N-[(4-aminocyclohexyl)methyl]-2-N-benzyl-5-chloropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol.

What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-2-N-benzyl-5-chloropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol?

The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-2-N-benzyl-5-chloropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol is CC1(C)CC[C@@H](O)C[C@H]1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.COc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.Cc1cc(Cl)ccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.NC1CCC(CNc2nc(NCc3ccccc3)ncc2Cl)CC1.

What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-2-N-benzyl-5-chloropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol?

The InChIKey is YUHWDLNVJQMCNY-ACIZYRADSA-N. The full InChI is InChI=1S/C20H34N6O3.C19H25ClN6O2.C19H26N6O3.C18H24ClN5/c1-20(2)8-7-16(27)9-14(20)11-23-19-24-12-17(26(28)29)18(25-19)22-10-13-3-5-15(21)6-4-13;1-12-8-15(20)5-4-14(12)10-23-19-24-11-17(26(27)28)18(25-19)22-9-13-2-6-16(21)7-3-13;1-28-17-5-3-2-4-14(17)11-22-19-23-12-16(25(26)27)18(24-19)21-10-13-6-8-15(20)9-7-13;19-16-12-23-18(22-11-13-4-2-1-3-5-13)24-17(16)21-10-14-6-8-15(20)9-7-14/h12-16,27H,3-11,21H2,1-2H3,(H2,22,23,24,25);4-5,8,11,13,16H,2-3,6-7,9-10,21H2,1H3,(H2,22,23,24,25);2-5,12-13,15H,6-11,20H2,1H3,(H2,21,22,23,24);1-5,12,14-15H,6-11,20H2,(H2,21,22,23,24)/t13?,14-,15?,16+;;;/m0.../s1.

What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-2-N-benzyl-5-chloropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol?

4-N-[(4-aminocyclohexyl)methyl]-2-N-benzyl-5-chloropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 1543.77 g/mol, XLogP of 13.41, 28 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(4-aminocyclohexyl)methyl]-2-N-benzyl-5-chloropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 162017580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).