N-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine

C16H15ClN6O2 — CID 16728880

IUPACN-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
SMILESCc1nc(NCc2ccc(Cl)cc2)nc(-n2ccnc2C)c1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN6O2/c1-10-14(23(24)25)15(22-8-7-18-11(22)2)21-16(20-10)19-9-12-3-5-13(17)6-4-12/h3-8H,9H2,1-2H3,(H,19,20,21)
InChIKeyMVMRXLUFQIIPAP-UHFFFAOYSA-N
MW358.79 g/mol
LogP3.45
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine

N-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine (PubChem CID 16728880) has the molecular formula C16H15ClN6O2 and a molecular weight of 358.79 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
PubChem CID16728880
Molecular FormulaC16H15ClN6O2
Molecular Weight358.79 g/mol
Exact Mass358.09
IUPAC NameN-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
SMILESCc1nc(NCc2ccc(Cl)cc2)nc(-n2ccnc2C)c1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN6O2/c1-10-14(23(24)25)15(22-8-7-18-11(22)2)21-16(20-10)19-9-12-3-5-13(17)6-4-12/h3-8H,9H2,1-2H3,(H,19,20,21)
InChIKeyMVMRXLUFQIIPAP-UHFFFAOYSA-N
XLogP3.45
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 53.45
H-Bond Donors ≤ 51
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'}

Analyze N-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine (CID 16728880) is N-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine is Cc1nc(NCc2ccc(Cl)cc2)nc(-n2ccnc2C)c1[N+](=O)[O-].
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
The InChIKey is MVMRXLUFQIIPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O2/c1-10-14(23(24)25)15(22-8-7-18-11(22)2)21-16(20-10)19-9-12-3-5-13(17)6-4-12/h3-8H,9H2,1-2H3,(H,19,20,21).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
N-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine has a molecular weight of 358.79 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine is sourced from PubChem (CID 16728880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).