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

C16H19ClN6O2 — CID 3784004

IUPAC2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESNc1nc(N2CCCCCC2)nc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19ClN6O2/c17-11-5-7-12(8-6-11)19-15-13(23(24)25)14(18)20-16(21-15)22-9-3-1-2-4-10-22/h5-8H,1-4,9-10H2,(H3,18,19,20,21)
InChIKeyOXTIOYIUXXGCBO-UHFFFAOYSA-N
MW362.82 g/mol
LogP3.74
Rot. Bonds4

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

2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 3784004) has the molecular formula C16H19ClN6O2 and a molecular weight of 362.82 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID3784004
Molecular FormulaC16H19ClN6O2
Molecular Weight362.82 g/mol
Exact Mass362.13
IUPAC Name2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESNc1nc(N2CCCCCC2)nc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19ClN6O2/c17-11-5-7-12(8-6-11)19-15-13(23(24)25)14(18)20-16(21-15)22-9-3-1-2-4-10-22/h5-8H,1-4,9-10H2,(H3,18,19,20,21)
InChIKeyOXTIOYIUXXGCBO-UHFFFAOYSA-N
XLogP3.74
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.74
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

4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 3799139
4-N-(4-methoxyphenyl)-2-morpholin-4-yl-5-nitropyrimidine-4,6-diamine
CID 3286273
4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3618804
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 3807592
6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3878691
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 25352579
4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3311464
6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4030930
2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 3292310
4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine
CID 7479587
N-(4-chlorophenyl)-4-hydrazinyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 80911509

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine (CID 3784004) is 2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine is Nc1nc(N2CCCCCC2)nc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of 2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is OXTIOYIUXXGCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O2/c17-11-5-7-12(8-6-11)19-15-13(23(24)25)14(18)20-16(21-15)22-9-3-1-2-4-10-22/h5-8H,1-4,9-10H2,(H3,18,19,20,21).
What are the key properties of 2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine?
2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 362.82 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 3784004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).