4-chloro-5-methoxypyrimidine-2-carbonitrile

C6H4ClN3O — CID 86668900

IUPAC4-chloro-5-methoxypyrimidine-2-carbonitrile
SMILESCOc1cnc(C#N)nc1Cl
InChIInChI=1S/C6H4ClN3O/c1-11-4-3-9-5(2-8)10-6(4)7/h3H,1H3
InChIKeyQGMOZRRRBAVUCO-UHFFFAOYSA-N
MW169.57 g/mol
LogP1.01
Rot. Bonds1

About 4-chloro-5-methoxypyrimidine-2-carbonitrile

4-chloro-5-methoxypyrimidine-2-carbonitrile (PubChem CID 86668900) has the molecular formula C6H4ClN3O and a molecular weight of 169.57 g/mol. Its IUPAC name is 4-chloro-5-methoxypyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-chloro-5-methoxypyrimidine-2-carbonitrile
PubChem CID86668900
Molecular FormulaC6H4ClN3O
Molecular Weight169.57 g/mol
Exact Mass169.00
IUPAC Name4-chloro-5-methoxypyrimidine-2-carbonitrile
SMILESCOc1cnc(C#N)nc1Cl
InChIInChI=1S/C6H4ClN3O/c1-11-4-3-9-5(2-8)10-6(4)7/h3H,1H3
InChIKeyQGMOZRRRBAVUCO-UHFFFAOYSA-N
XLogP1.01
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.57
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-chloro-5-methoxypyrimidine-2-carbonitrile 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 4-chloro-5-methoxypyrimidine-2-carbonitrile?
The IUPAC name of 4-chloro-5-methoxypyrimidine-2-carbonitrile (CID 86668900) is 4-chloro-5-methoxypyrimidine-2-carbonitrile.
What is the SMILES notation for 4-chloro-5-methoxypyrimidine-2-carbonitrile?
The canonical SMILES for 4-chloro-5-methoxypyrimidine-2-carbonitrile is COc1cnc(C#N)nc1Cl.
What is the InChIKey of 4-chloro-5-methoxypyrimidine-2-carbonitrile?
The InChIKey is QGMOZRRRBAVUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O/c1-11-4-3-9-5(2-8)10-6(4)7/h3H,1H3.
What are the key properties of 4-chloro-5-methoxypyrimidine-2-carbonitrile?
4-chloro-5-methoxypyrimidine-2-carbonitrile has a molecular weight of 169.57 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methoxypyrimidine-2-carbonitrile is sourced from PubChem (CID 86668900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).