6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine

C17H22N6O2 — CID 3878691

IUPAC6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCCCC3)n2)cc1
InChIInChI=1S/C17H22N6O2/c1-12-6-8-13(9-7-12)19-17-20-15(18)14(23(24)25)16(21-17)22-10-4-2-3-5-11-22/h6-9H,2-5,10-11H2,1H3,(H3,18,19,20,21)
InChIKeyHYDJXZLDYNUEAL-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.40
Rot. Bonds4

About 6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine

6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 3878691) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine
PubChem CID3878691
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCCCC3)n2)cc1
InChIInChI=1S/C17H22N6O2/c1-12-6-8-13(9-7-12)19-17-20-15(18)14(23(24)25)16(21-17)22-10-4-2-3-5-11-22/h6-9H,2-5,10-11H2,1H3,(H3,18,19,20,21)
InChIKeyHYDJXZLDYNUEAL-UHFFFAOYSA-N
XLogP3.40
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 4301721
2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
CID 3718782
6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine
CID 3460003
2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 3292310
2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7523759
6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 4921073
6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 7530179
2-N-(3,4-dimethylphenyl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7584196
4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3618804
2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3452717
6-(2,6-dimethylmorpholin-4-yl)-2-N-(3,4-dimethylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3419392
2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 3784004

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine (CID 3878691) is 6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine is Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCCCC3)n2)cc1.
What is the InChIKey of 6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is HYDJXZLDYNUEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-12-6-8-13(9-7-12)19-17-20-15(18)14(23(24)25)16(21-17)22-10-4-2-3-5-11-22/h6-9H,2-5,10-11H2,1H3,(H3,18,19,20,21).
What are the key properties of 6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine?
6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 342.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3878691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).