4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one

C12H12N4O5 — CID 135678123

IUPAC4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one
SMILESCOc1ccc(OC)c(Nc2nc[nH]c(=O)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O5/c1-20-7-3-4-9(21-2)8(5-7)15-11-10(16(18)19)12(17)14-6-13-11/h3-6H,1-2H3,(H2,13,14,15,17)
InChIKeyPKGDFOAKJQNTCG-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.44
Rot. Bonds5

About 4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one

4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135678123) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is 4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one
PubChem CID135678123
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one
SMILESCOc1ccc(OC)c(Nc2nc[nH]c(=O)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O5/c1-20-7-3-4-9(21-2)8(5-7)15-11-10(16(18)19)12(17)14-6-13-11/h3-6H,1-2H3,(H2,13,14,15,17)
InChIKeyPKGDFOAKJQNTCG-UHFFFAOYSA-N
XLogP1.44
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.44
H-Bond Donors ≤ 52
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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Related Compounds

4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
5-chloro-4-(2,5-dimethoxyanilino)-1H-pyrimidin-6-one
CID 136970505
6-N-(2,5-dimethoxyphenyl)-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488685
N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23494897
N-(2,5-dimethoxyphenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23494864
4-N-benzhydryl-6-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494815
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494816
2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 4272021
6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494819
N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23494833
4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23494962

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one (CID 135678123) is 4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one is COc1ccc(OC)c(Nc2nc[nH]c(=O)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is PKGDFOAKJQNTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5/c1-20-7-3-4-9(21-2)8(5-7)15-11-10(16(18)19)12(17)14-6-13-11/h3-6H,1-2H3,(H2,13,14,15,17).
What are the key properties of 4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one?
4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 292.25 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135678123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).