2-chloro-4-methyl-5-nitropyrimidine

C5H4ClN3O2 — CID 18469964

IUPAC2-chloro-4-methyl-5-nitropyrimidine
SMILESCc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C5H4ClN3O2/c1-3-4(9(10)11)2-7-5(6)8-3/h2H,1H3
InChIKeyIJVDFYRAYUHAIL-UHFFFAOYSA-N
MW173.56 g/mol
LogP1.35
Rot. Bonds1

About 2-chloro-4-methyl-5-nitropyrimidine

2-chloro-4-methyl-5-nitropyrimidine (PubChem CID 18469964) has the molecular formula C5H4ClN3O2 and a molecular weight of 173.56 g/mol. Its IUPAC name is 2-chloro-4-methyl-5-nitropyrimidine.

Molecular Properties

Compound Name2-chloro-4-methyl-5-nitropyrimidine
PubChem CID18469964
Molecular FormulaC5H4ClN3O2
Molecular Weight173.56 g/mol
Exact Mass173.00
IUPAC Name2-chloro-4-methyl-5-nitropyrimidine
SMILESCc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C5H4ClN3O2/c1-3-4(9(10)11)2-7-5(6)8-3/h2H,1H3
InChIKeyIJVDFYRAYUHAIL-UHFFFAOYSA-N
XLogP1.35
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.56
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-4-methyl-5-nitropyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-5-nitropyrimidine?
The IUPAC name of 2-chloro-4-methyl-5-nitropyrimidine (CID 18469964) is 2-chloro-4-methyl-5-nitropyrimidine.
What is the SMILES notation for 2-chloro-4-methyl-5-nitropyrimidine?
The canonical SMILES for 2-chloro-4-methyl-5-nitropyrimidine is Cc1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-methyl-5-nitropyrimidine?
The InChIKey is IJVDFYRAYUHAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN3O2/c1-3-4(9(10)11)2-7-5(6)8-3/h2H,1H3.
What are the key properties of 2-chloro-4-methyl-5-nitropyrimidine?
2-chloro-4-methyl-5-nitropyrimidine has a molecular weight of 173.56 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-5-nitropyrimidine is sourced from PubChem (CID 18469964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).