4-[(4-nitrophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one

C14H16N4O3 — CID 136974146

IUPAC4-[(4-nitrophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCc2ccc([N+](=O)[O-])cc2)cc(=O)[nH]1
InChIInChI=1S/C14H16N4O3/c1-9(2)14-16-12(7-13(19)17-14)15-8-10-3-5-11(6-4-10)18(20)21/h3-7,9H,8H2,1-2H3,(H2,15,16,17,19)
InChIKeyNAGHKSGPSFTBGU-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.41
Rot. Bonds5

About 4-[(4-nitrophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one

4-[(4-nitrophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136974146) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136974146
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name4-[(4-nitrophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCc2ccc([N+](=O)[O-])cc2)cc(=O)[nH]1
InChIInChI=1S/C14H16N4O3/c1-9(2)14-16-12(7-13(19)17-14)15-8-10-3-5-11(6-4-10)18(20)21/h3-7,9H,8H2,1-2H3,(H2,15,16,17,19)
InChIKeyNAGHKSGPSFTBGU-UHFFFAOYSA-N
XLogP2.41
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-propan-2-yl-4-(pyrimidin-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136750493
2-methyl-6-[(4-nitrophenyl)methylamino]pyridine-4-carbonitrile
CID 114769705
4-[(3-ethylthiophen-2-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136976394
4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136976580
4-(2,3-dimethylbutylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137016485
4-[(3-amino-2-methylphenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136713562
4-(2-methylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136974229
4-[(4-aminophenyl)methylamino]-2-methyl-1H-pyrimidin-6-one
CID 136989527
4-[(1-methylcyclopentyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136975733
2-cyclopropyl-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one
CID 136975163
5-bromo-6-methyl-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 103934170
4-(2-cyclopropylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136976147

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-nitrophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136974146) is 4-[(4-nitrophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-nitrophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-nitrophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(NCc2ccc([N+](=O)[O-])cc2)cc(=O)[nH]1.
What is the InChIKey of 4-[(4-nitrophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is NAGHKSGPSFTBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9(2)14-16-12(7-13(19)17-14)15-8-10-3-5-11(6-4-10)18(20)21/h3-7,9H,8H2,1-2H3,(H2,15,16,17,19).
What are the key properties of 4-[(4-nitrophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[(4-nitrophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 288.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136974146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).