4-chloro-2-[(2-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzonitrile

C13H9Cl2N3O2 — CID 129127751

IUPAC4-chloro-2-[(2-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESCOc1cnc(Cl)n(Cc2cc(Cl)ccc2C#N)c1=O
InChIInChI=1S/C13H9Cl2N3O2/c1-20-11-6-17-13(15)18(12(11)19)7-9-4-10(14)3-2-8(9)5-16/h2-4,6H,7H2,1H3
InChIKeyLQLAHTRCHLNFJR-UHFFFAOYSA-N
MW310.14 g/mol
LogP2.48
Rot. Bonds3

About 4-chloro-2-[(2-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzonitrile

4-chloro-2-[(2-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 129127751) has the molecular formula C13H9Cl2N3O2 and a molecular weight of 310.14 g/mol. Its IUPAC name is 4-chloro-2-[(2-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID129127751
Molecular FormulaC13H9Cl2N3O2
Molecular Weight310.14 g/mol
Exact Mass309.01
IUPAC Name4-chloro-2-[(2-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESCOc1cnc(Cl)n(Cc2cc(Cl)ccc2C#N)c1=O
InChIInChI=1S/C13H9Cl2N3O2/c1-20-11-6-17-13(15)18(12(11)19)7-9-4-10(14)3-2-8(9)5-16/h2-4,6H,7H2,1H3
InChIKeyLQLAHTRCHLNFJR-UHFFFAOYSA-N
XLogP2.48
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-chloro-2-[(2-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzonitrile (CID 129127751) is 4-chloro-2-[(2-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(2-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-chloro-2-[(2-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzonitrile is COc1cnc(Cl)n(Cc2cc(Cl)ccc2C#N)c1=O.
What is the InChIKey of 4-chloro-2-[(2-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is LQLAHTRCHLNFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O2/c1-20-11-6-17-13(15)18(12(11)19)7-9-4-10(14)3-2-8(9)5-16/h2-4,6H,7H2,1H3.
What are the key properties of 4-chloro-2-[(2-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzonitrile?
4-chloro-2-[(2-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 310.14 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 129127751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).