2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one

C10H10N4O3 — CID 46245825

IUPAC2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one
SMILESNC1=NC(c2cccc([N+](=O)[O-])c2)CC(=O)N1
InChIInChI=1S/C10H10N4O3/c11-10-12-8(5-9(15)13-10)6-2-1-3-7(4-6)14(16)17/h1-4,8H,5H2,(H3,11,12,13,15)
InChIKeyVRWBWSNTKUQDBQ-UHFFFAOYSA-N
MW234.22 g/mol
LogP0.47
Rot. Bonds2

About 2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one

2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one (PubChem CID 46245825) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is 2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one
PubChem CID46245825
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Name2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one
SMILESNC1=NC(c2cccc([N+](=O)[O-])c2)CC(=O)N1
InChIInChI=1S/C10H10N4O3/c11-10-12-8(5-9(15)13-10)6-2-1-3-7(4-6)14(16)17/h1-4,8H,5H2,(H3,11,12,13,15)
InChIKeyVRWBWSNTKUQDBQ-UHFFFAOYSA-N
XLogP0.47
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_hydropyridone(1)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(3-bromophenyl)-4,5-dihydro-1H-pyrimidin-6-one
CID 69070989
5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 143152794
(6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one
CID 86334218
6,7-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-quinolin-2-one
CID 2916903
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
1-(3-nitrophenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 2857782
4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydrocyclopenta[g]quinolin-2-one
CID 3527771
2,6-bis(3-nitrophenyl)thian-4-one
CID 10089760
4,4-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 66228283
methyl (4S)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 772402
6,7-dimethoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-quinolin-2-one
CID 2939263
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one (CID 46245825) is 2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one is NC1=NC(c2cccc([N+](=O)[O-])c2)CC(=O)N1.
What is the InChIKey of 2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one?
The InChIKey is VRWBWSNTKUQDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c11-10-12-8(5-9(15)13-10)6-2-1-3-7(4-6)14(16)17/h1-4,8H,5H2,(H3,11,12,13,15).
What are the key properties of 2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one?
2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one has a molecular weight of 234.22 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one is sourced from PubChem (CID 46245825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).