4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one

C13H13N3O4 — CID 63613808

IUPAC4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(O)nc(-c2ccccc2[N+](=O)[O-])[nH]c1=O
InChIInChI=1S/C13H13N3O4/c1-7(2)10-12(17)14-11(15-13(10)18)8-5-3-4-6-9(8)16(19)20/h3-7H,1-2H3,(H2,14,15,17,18)
InChIKeyMXRDVIAQVJJPOG-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.17
Rot. Bonds3

About 4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one

4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 63613808) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID63613808
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(O)nc(-c2ccccc2[N+](=O)[O-])[nH]c1=O
InChIInChI=1S/C13H13N3O4/c1-7(2)10-12(17)14-11(15-13(10)18)8-5-3-4-6-9(8)16(19)20/h3-7H,1-2H3,(H2,14,15,17,18)
InChIKeyMXRDVIAQVJJPOG-UHFFFAOYSA-N
XLogP2.17
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.17
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-(2,5-dimethylphenyl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 63613309
4-hydroxy-5-propan-2-yl-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 63611953
5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one
CID 66317414
2-(3-bromo-4-chlorophenyl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 115565726
2-(2-iodo-3-nitrophenyl)-3H-quinazolin-4-one
CID 168552944
4-hydroxy-5-methyl-2-(2-methylphenyl)-1H-pyrimidin-6-one
CID 63612440
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
N-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109203
5-bromo-4-hydroxy-2-(2-methyl-5-nitrophenyl)-1H-pyrimidin-6-one
CID 66286360
5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479466
6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid
CID 116533517
3-nitro-2-(2-propan-2-ylphenyl)phenol
CID 150628369

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one (CID 63613808) is 4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(O)nc(-c2ccccc2[N+](=O)[O-])[nH]c1=O.
What is the InChIKey of 4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is MXRDVIAQVJJPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-7(2)10-12(17)14-11(15-13(10)18)8-5-3-4-6-9(8)16(19)20/h3-7H,1-2H3,(H2,14,15,17,18).
What are the key properties of 4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one?
4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 275.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 63613808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).