6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine

C16H18ClN5O2 — CID 23489763

IUPAC6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)cc2)ncnc1N1CCCCCC1
InChIInChI=1S/C16H18ClN5O2/c17-12-5-7-13(8-6-12)20-15-14(22(23)24)16(19-11-18-15)21-9-3-1-2-4-10-21/h5-8,11H,1-4,9-10H2,(H,18,19,20)
InChIKeyYHRVEIPJOBWHGP-UHFFFAOYSA-N
MW347.81 g/mol
LogP4.16
Rot. Bonds4

About 6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine

6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine (PubChem CID 23489763) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
PubChem CID23489763
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)cc2)ncnc1N1CCCCCC1
InChIInChI=1S/C16H18ClN5O2/c17-12-5-7-13(8-6-12)20-15-14(22(23)24)16(19-11-18-15)21-9-3-1-2-4-10-21/h5-8,11H,1-4,9-10H2,(H,18,19,20)
InChIKeyYHRVEIPJOBWHGP-UHFFFAOYSA-N
XLogP4.16
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine 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-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23485427
N-(2,4-dichlorophenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489406
N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492114
N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489348
5-nitro-6-piperidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-4-amine
CID 141276038
N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489390
6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 23489743
N-(4-morpholin-4-ylsulfonylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 141276032
1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107687
N-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23483494
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23481936
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine (CID 23489763) is 6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc(Cl)cc2)ncnc1N1CCCCCC1.
What is the InChIKey of 6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine?
The InChIKey is YHRVEIPJOBWHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c17-12-5-7-13(8-6-12)20-15-14(22(23)24)16(19-11-18-15)21-9-3-1-2-4-10-21/h5-8,11H,1-4,9-10H2,(H,18,19,20).
What are the key properties of 6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine?
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine has a molecular weight of 347.81 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23489763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).