4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine

C20H28N6O3 — CID 10046543

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCOc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1
InChIInChI=1S/C20H28N6O3/c1-29-17-4-2-3-16(9-17)12-23-20-24-13-18(26(27)28)19(25-20)22-11-15-7-5-14(10-21)6-8-15/h2-4,9,13-15H,5-8,10-12,21H2,1H3,(H2,22,23,24,25)
InChIKeyPOUPXWBYQNVIPM-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.18
Rot. Bonds9

About 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 10046543) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID10046543
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCOc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1
InChIInChI=1S/C20H28N6O3/c1-29-17-4-2-3-16(9-17)12-23-20-24-13-18(26(27)28)19(25-20)22-11-15-7-5-14(10-21)6-8-15/h2-4,9,13-15H,5-8,10-12,21H2,1H3,(H2,22,23,24,25)
InChIKeyPOUPXWBYQNVIPM-UHFFFAOYSA-N
XLogP3.18
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine
CID 3455584
N-[(2-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 7446717
N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-amine
CID 2849092
4-N-(2-methoxyphenyl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine
CID 4528431
N-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrimidin-2-amine
CID 24762003
PKC-theta inhibitor
CID 10253430
N2-(2-methoxybenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10431115
[2-Methoxy-6-(3-methoxy-phenyl)-pyrimidin-4-yl]-(2-pyridin-3-yl-ethyl)-amine
CID 53317523
4-[[4-[(3-Methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 122190943
2-(4-Butoxyphenyl)-5-nitropyrimidine
CID 612346
N-[2-(2,5-dimethylphenoxy)ethyl]-3-nitropyridin-2-amine
CID 5299030
N-[(4-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 4269084

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 10046543) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine is COc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is POUPXWBYQNVIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-29-17-4-2-3-16(9-17)12-23-20-24-13-18(26(27)28)19(25-20)22-11-15-7-5-14(10-21)6-8-15/h2-4,9,13-15H,5-8,10-12,21H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 400.48 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 10046543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).