1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylimidazole-2-carbonitrile

C9H5ClFN5 — CID 162356475

IUPAC1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylimidazole-2-carbonitrile
SMILESCc1cn(-c2nc(Cl)ncc2F)c(C#N)n1
InChIInChI=1S/C9H5ClFN5/c1-5-4-16(7(2-12)14-5)8-6(11)3-13-9(10)15-8/h3-4H,1H3
InChIKeyRGWJHKGPQJTXEH-UHFFFAOYSA-N
MW237.63 g/mol
LogP1.63
Rot. Bonds1

About 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylimidazole-2-carbonitrile

1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylimidazole-2-carbonitrile (PubChem CID 162356475) has the molecular formula C9H5ClFN5 and a molecular weight of 237.63 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylimidazole-2-carbonitrile.

Molecular Properties

Compound Name1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylimidazole-2-carbonitrile
PubChem CID162356475
Molecular FormulaC9H5ClFN5
Molecular Weight237.63 g/mol
Exact Mass237.02
IUPAC Name1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylimidazole-2-carbonitrile
SMILESCc1cn(-c2nc(Cl)ncc2F)c(C#N)n1
InChIInChI=1S/C9H5ClFN5/c1-5-4-16(7(2-12)14-5)8-6(11)3-13-9(10)15-8/h3-4H,1H3
InChIKeyRGWJHKGPQJTXEH-UHFFFAOYSA-N
XLogP1.63
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.63
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylimidazole-2-carbonitrile?
The IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylimidazole-2-carbonitrile (CID 162356475) is 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylimidazole-2-carbonitrile.
What is the SMILES notation for 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylimidazole-2-carbonitrile?
The canonical SMILES for 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylimidazole-2-carbonitrile is Cc1cn(-c2nc(Cl)ncc2F)c(C#N)n1.
What is the InChIKey of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylimidazole-2-carbonitrile?
The InChIKey is RGWJHKGPQJTXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFN5/c1-5-4-16(7(2-12)14-5)8-6(11)3-13-9(10)15-8/h3-4H,1H3.
What are the key properties of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylimidazole-2-carbonitrile?
1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylimidazole-2-carbonitrile has a molecular weight of 237.63 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylimidazole-2-carbonitrile is sourced from PubChem (CID 162356475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).