5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine

C14H16N4O2 — CID 80974718

IUPAC5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine
SMILESCc1c(N)nc(C(C)C)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O2/c1-8(2)14-16-12(9(3)13(15)17-14)10-5-4-6-11(7-10)18(19)20/h4-8H,1-3H3,(H2,15,16,17)
InChIKeyVVNIVNOYGWDNKA-UHFFFAOYSA-N
MW272.31 g/mol
LogP3.07
Rot. Bonds3

About 5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine

5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine (PubChem CID 80974718) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine
PubChem CID80974718
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine
SMILESCc1c(N)nc(C(C)C)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O2/c1-8(2)14-16-12(9(3)13(15)17-14)10-5-4-6-11(7-10)18(19)20/h4-8H,1-3H3,(H2,15,16,17)
InChIKeyVVNIVNOYGWDNKA-UHFFFAOYSA-N
XLogP3.07
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine (CID 80974718) is 5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine is Cc1c(N)nc(C(C)C)nc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is VVNIVNOYGWDNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-8(2)14-16-12(9(3)13(15)17-14)10-5-4-6-11(7-10)18(19)20/h4-8H,1-3H3,(H2,15,16,17).
What are the key properties of 5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine?
5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 272.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 80974718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).