5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one

C11H9ClN4O3 — CID 136970951

IUPAC5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one
SMILESCc1ccc(Nc2nc[nH]c(=O)c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN4O3/c1-6-2-3-7(4-8(6)16(18)19)15-10-9(12)11(17)14-5-13-10/h2-5H,1H3,(H2,13,14,15,17)
InChIKeyOZOLMVAJMLRDRL-UHFFFAOYSA-N
MW280.67 g/mol
LogP2.38
Rot. Bonds3

About 5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one

5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one (PubChem CID 136970951) has the molecular formula C11H9ClN4O3 and a molecular weight of 280.67 g/mol. Its IUPAC name is 5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one
PubChem CID136970951
Molecular FormulaC11H9ClN4O3
Molecular Weight280.67 g/mol
Exact Mass280.04
IUPAC Name5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one
SMILESCc1ccc(Nc2nc[nH]c(=O)c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN4O3/c1-6-2-3-7(4-8(6)16(18)19)15-10-9(12)11(17)14-5-13-10/h2-5H,1H3,(H2,13,14,15,17)
InChIKeyOZOLMVAJMLRDRL-UHFFFAOYSA-N
XLogP2.38
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.38
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

5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one
CID 136971055
5-chloro-4-(3-methylanilino)-1H-pyrimidin-6-one
CID 136970384
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile
CID 136908803
4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one
CID 136890189
5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one
CID 136970545
5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one
CID 136970486
5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine
CID 66342408
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605
5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676542
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 136971361
4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one
CID 136989796
5-chloro-4-(thiophen-3-ylamino)-1H-pyrimidin-6-one
CID 136971394

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one (CID 136970951) is 5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one is Cc1ccc(Nc2nc[nH]c(=O)c2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one?
The InChIKey is OZOLMVAJMLRDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3/c1-6-2-3-7(4-8(6)16(18)19)15-10-9(12)11(17)14-5-13-10/h2-5H,1H3,(H2,13,14,15,17).
What are the key properties of 5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one?
5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one has a molecular weight of 280.67 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136970951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).