2-butyl-4-chloropyrimidine-5-carbonitrile

C9H10ClN3 — CID 19792000

IUPAC2-butyl-4-chloropyrimidine-5-carbonitrile
SMILESCCCCc1ncc(C#N)c(Cl)n1
InChIInChI=1S/C9H10ClN3/c1-2-3-4-8-12-6-7(5-11)9(10)13-8/h6H,2-4H2,1H3
InChIKeyRYOPHWJWXHOBQO-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.34
Rot. Bonds3

About 2-butyl-4-chloropyrimidine-5-carbonitrile

2-butyl-4-chloropyrimidine-5-carbonitrile (PubChem CID 19792000) has the molecular formula C9H10ClN3 and a molecular weight of 195.65 g/mol. Its IUPAC name is 2-butyl-4-chloropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-butyl-4-chloropyrimidine-5-carbonitrile
PubChem CID19792000
Molecular FormulaC9H10ClN3
Molecular Weight195.65 g/mol
Exact Mass195.06
IUPAC Name2-butyl-4-chloropyrimidine-5-carbonitrile
SMILESCCCCc1ncc(C#N)c(Cl)n1
InChIInChI=1S/C9H10ClN3/c1-2-3-4-8-12-6-7(5-11)9(10)13-8/h6H,2-4H2,1H3
InChIKeyRYOPHWJWXHOBQO-UHFFFAOYSA-N
XLogP2.34
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-chloropyrimidine-5-carbonitrile?
The IUPAC name of 2-butyl-4-chloropyrimidine-5-carbonitrile (CID 19792000) is 2-butyl-4-chloropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-butyl-4-chloropyrimidine-5-carbonitrile?
The canonical SMILES for 2-butyl-4-chloropyrimidine-5-carbonitrile is CCCCc1ncc(C#N)c(Cl)n1.
What is the InChIKey of 2-butyl-4-chloropyrimidine-5-carbonitrile?
The InChIKey is RYOPHWJWXHOBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3/c1-2-3-4-8-12-6-7(5-11)9(10)13-8/h6H,2-4H2,1H3.
What are the key properties of 2-butyl-4-chloropyrimidine-5-carbonitrile?
2-butyl-4-chloropyrimidine-5-carbonitrile has a molecular weight of 195.65 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-chloropyrimidine-5-carbonitrile is sourced from PubChem (CID 19792000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).