4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(4-phenylbutan-2-yl)pyrimidin-2-amine

C19H22N6O2 — CID 16728901

IUPAC4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(4-phenylbutan-2-yl)pyrimidin-2-amine
SMILESCc1nc(NC(C)CCc2ccccc2)nc(-n2ccnc2C)c1[N+](=O)[O-]
InChIInChI=1S/C19H22N6O2/c1-13(9-10-16-7-5-4-6-8-16)21-19-22-14(2)17(25(26)27)18(23-19)24-12-11-20-15(24)3/h4-8,11-13H,9-10H2,1-3H3,(H,21,22,23)
InChIKeyDVCJORUELHLEOF-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.62
Rot. Bonds7

About 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(4-phenylbutan-2-yl)pyrimidin-2-amine

4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(4-phenylbutan-2-yl)pyrimidin-2-amine (PubChem CID 16728901) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(4-phenylbutan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(4-phenylbutan-2-yl)pyrimidin-2-amine
PubChem CID16728901
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(4-phenylbutan-2-yl)pyrimidin-2-amine
SMILESCc1nc(NC(C)CCc2ccccc2)nc(-n2ccnc2C)c1[N+](=O)[O-]
InChIInChI=1S/C19H22N6O2/c1-13(9-10-16-7-5-4-6-8-16)21-19-22-14(2)17(25(26)27)18(23-19)24-12-11-20-15(24)3/h4-8,11-13H,9-10H2,1-3H3,(H,21,22,23)
InChIKeyDVCJORUELHLEOF-UHFFFAOYSA-N
XLogP3.62
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(4-phenylbutan-2-yl)pyrimidin-2-amine?
The IUPAC name of 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(4-phenylbutan-2-yl)pyrimidin-2-amine (CID 16728901) is 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(4-phenylbutan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(4-phenylbutan-2-yl)pyrimidin-2-amine?
The canonical SMILES for 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(4-phenylbutan-2-yl)pyrimidin-2-amine is Cc1nc(NC(C)CCc2ccccc2)nc(-n2ccnc2C)c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(4-phenylbutan-2-yl)pyrimidin-2-amine?
The InChIKey is DVCJORUELHLEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-13(9-10-16-7-5-4-6-8-16)21-19-22-14(2)17(25(26)27)18(23-19)24-12-11-20-15(24)3/h4-8,11-13H,9-10H2,1-3H3,(H,21,22,23).
What are the key properties of 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(4-phenylbutan-2-yl)pyrimidin-2-amine?
4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(4-phenylbutan-2-yl)pyrimidin-2-amine has a molecular weight of 366.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(4-phenylbutan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 16728901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).