4-N-cyclohexyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine

C17H22N6O3 — CID 3832753

IUPAC4-N-cyclohexyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NC3CCCCC3)n2)cc1
InChIInChI=1S/C17H22N6O3/c1-26-13-9-7-12(8-10-13)20-17-21-15(18)14(23(24)25)16(22-17)19-11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H4,18,19,20,21,22)
InChIKeyVZAPEIIJQBNTTR-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.46
Rot. Bonds6

About 4-N-cyclohexyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine

4-N-cyclohexyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3832753) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-N-cyclohexyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-cyclohexyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3832753
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name4-N-cyclohexyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NC3CCCCC3)n2)cc1
InChIInChI=1S/C17H22N6O3/c1-26-13-9-7-12(8-10-13)20-17-21-15(18)14(23(24)25)16(22-17)19-11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H4,18,19,20,21,22)
InChIKeyVZAPEIIJQBNTTR-UHFFFAOYSA-N
XLogP3.46
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.46
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'}

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Related Compounds

N*2*-Benzyl-N*4*-(4-methoxy-phenyl)-6-methyl-pyrimidine-2,4-diamine
CID 807557
N-(4-methoxyphenyl)-5-nitropyridin-2-amine
CID 2848906
6-(cyclohexylmethoxy)-2-N-(4-methoxyphenyl)-5-nitrosopyrimidine-2,4-diamine
CID 5329601
2-[[4-Amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol
CID 3294594
2-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3336201
4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
CID 3541811
4-N-(2-methoxyphenyl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3618391
2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
CID 3633635
2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3786263
6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine
CID 3807312
N4-(2,5-dimethoxyphenyl)-N2-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3824882
N-{4-amino-6-[(4-ethoxyphenyl)amino]-5-nitropyrimidin-2-yl}glycine
CID 3837489

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-cyclohexyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (CID 3832753) is 4-N-cyclohexyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-cyclohexyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-cyclohexyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NC3CCCCC3)n2)cc1.
What is the InChIKey of 4-N-cyclohexyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is VZAPEIIJQBNTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-26-13-9-7-12(8-10-13)20-17-21-15(18)14(23(24)25)16(22-17)19-11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H4,18,19,20,21,22).
What are the key properties of 4-N-cyclohexyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-cyclohexyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 358.40 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3832753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).