4-(4-chloro-2,6-dimethoxypyrimidin-5-yl)benzonitrile

C13H10ClN3O2 — CID 101460516

IUPAC4-(4-chloro-2,6-dimethoxypyrimidin-5-yl)benzonitrile
SMILESCOc1nc(Cl)c(-c2ccc(C#N)cc2)c(OC)n1
InChIInChI=1S/C13H10ClN3O2/c1-18-12-10(11(14)16-13(17-12)19-2)9-5-3-8(7-15)4-6-9/h3-6H,1-2H3
InChIKeyRMHZOKQAMSVKAO-UHFFFAOYSA-N
MW275.70 g/mol
LogP2.69
Rot. Bonds3

About 4-(4-chloro-2,6-dimethoxypyrimidin-5-yl)benzonitrile

4-(4-chloro-2,6-dimethoxypyrimidin-5-yl)benzonitrile (PubChem CID 101460516) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.70 g/mol. Its IUPAC name is 4-(4-chloro-2,6-dimethoxypyrimidin-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-chloro-2,6-dimethoxypyrimidin-5-yl)benzonitrile
PubChem CID101460516
Molecular FormulaC13H10ClN3O2
Molecular Weight275.70 g/mol
Exact Mass275.05
IUPAC Name4-(4-chloro-2,6-dimethoxypyrimidin-5-yl)benzonitrile
SMILESCOc1nc(Cl)c(-c2ccc(C#N)cc2)c(OC)n1
InChIInChI=1S/C13H10ClN3O2/c1-18-12-10(11(14)16-13(17-12)19-2)9-5-3-8(7-15)4-6-9/h3-6H,1-2H3
InChIKeyRMHZOKQAMSVKAO-UHFFFAOYSA-N
XLogP2.69
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2,6-dimethoxypyrimidin-5-yl)benzonitrile?
The IUPAC name of 4-(4-chloro-2,6-dimethoxypyrimidin-5-yl)benzonitrile (CID 101460516) is 4-(4-chloro-2,6-dimethoxypyrimidin-5-yl)benzonitrile.
What is the SMILES notation for 4-(4-chloro-2,6-dimethoxypyrimidin-5-yl)benzonitrile?
The canonical SMILES for 4-(4-chloro-2,6-dimethoxypyrimidin-5-yl)benzonitrile is COc1nc(Cl)c(-c2ccc(C#N)cc2)c(OC)n1.
What is the InChIKey of 4-(4-chloro-2,6-dimethoxypyrimidin-5-yl)benzonitrile?
The InChIKey is RMHZOKQAMSVKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c1-18-12-10(11(14)16-13(17-12)19-2)9-5-3-8(7-15)4-6-9/h3-6H,1-2H3.
What are the key properties of 4-(4-chloro-2,6-dimethoxypyrimidin-5-yl)benzonitrile?
4-(4-chloro-2,6-dimethoxypyrimidin-5-yl)benzonitrile has a molecular weight of 275.70 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2,6-dimethoxypyrimidin-5-yl)benzonitrile is sourced from PubChem (CID 101460516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).