chloro 5-methylpyrimidine-2-carboxylate

C6H5ClN2O2 — CID 176556664

IUPACchloro 5-methylpyrimidine-2-carboxylate
SMILESCc1cnc(C(=O)OCl)nc1
InChIInChI=1S/C6H5ClN2O2/c1-4-2-8-5(9-3-4)6(10)11-7/h2-3H,1H3
InChIKeyZWHRMLVJERSHGL-UHFFFAOYSA-N
MW172.57 g/mol
LogP1.10
Rot. Bonds1

About chloro 5-methylpyrimidine-2-carboxylate

chloro 5-methylpyrimidine-2-carboxylate (PubChem CID 176556664) has the molecular formula C6H5ClN2O2 and a molecular weight of 172.57 g/mol. Its IUPAC name is chloro 5-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namechloro 5-methylpyrimidine-2-carboxylate
PubChem CID176556664
Molecular FormulaC6H5ClN2O2
Molecular Weight172.57 g/mol
Exact Mass172.00
IUPAC Namechloro 5-methylpyrimidine-2-carboxylate
SMILESCc1cnc(C(=O)OCl)nc1
InChIInChI=1S/C6H5ClN2O2/c1-4-2-8-5(9-3-4)6(10)11-7/h2-3H,1H3
InChIKeyZWHRMLVJERSHGL-UHFFFAOYSA-N
XLogP1.10
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.57
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze chloro 5-methylpyrimidine-2-carboxylate 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 chloro 5-methylpyrimidine-2-carboxylate?
The IUPAC name of chloro 5-methylpyrimidine-2-carboxylate (CID 176556664) is chloro 5-methylpyrimidine-2-carboxylate.
What is the SMILES notation for chloro 5-methylpyrimidine-2-carboxylate?
The canonical SMILES for chloro 5-methylpyrimidine-2-carboxylate is Cc1cnc(C(=O)OCl)nc1.
What is the InChIKey of chloro 5-methylpyrimidine-2-carboxylate?
The InChIKey is ZWHRMLVJERSHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O2/c1-4-2-8-5(9-3-4)6(10)11-7/h2-3H,1H3.
What are the key properties of chloro 5-methylpyrimidine-2-carboxylate?
chloro 5-methylpyrimidine-2-carboxylate has a molecular weight of 172.57 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 5-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 176556664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).