2-chloro-4-methyl-3-(2,4,6-trifluorophenyl)imidazo[1,5-a]pyrimidine-8-carbonitrile

C14H6ClF3N4 — CID 87887901

IUPAC2-chloro-4-methyl-3-(2,4,6-trifluorophenyl)imidazo[1,5-a]pyrimidine-8-carbonitrile
SMILESCc1c(-c2c(F)cc(F)cc2F)c(Cl)nc2c(C#N)ncn12
InChIInChI=1S/C14H6ClF3N4/c1-6-11(12-8(17)2-7(16)3-9(12)18)13(15)21-14-10(4-19)20-5-22(6)14/h2-3,5H,1H3
InChIKeyCDPNAYUYYQWIAO-UHFFFAOYSA-N
MW322.68 g/mol
LogP3.65
Rot. Bonds1

About 2-chloro-4-methyl-3-(2,4,6-trifluorophenyl)imidazo[1,5-a]pyrimidine-8-carbonitrile

2-chloro-4-methyl-3-(2,4,6-trifluorophenyl)imidazo[1,5-a]pyrimidine-8-carbonitrile (PubChem CID 87887901) has the molecular formula C14H6ClF3N4 and a molecular weight of 322.68 g/mol. Its IUPAC name is 2-chloro-4-methyl-3-(2,4,6-trifluorophenyl)imidazo[1,5-a]pyrimidine-8-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-methyl-3-(2,4,6-trifluorophenyl)imidazo[1,5-a]pyrimidine-8-carbonitrile
PubChem CID87887901
Molecular FormulaC14H6ClF3N4
Molecular Weight322.68 g/mol
Exact Mass322.02
IUPAC Name2-chloro-4-methyl-3-(2,4,6-trifluorophenyl)imidazo[1,5-a]pyrimidine-8-carbonitrile
SMILESCc1c(-c2c(F)cc(F)cc2F)c(Cl)nc2c(C#N)ncn12
InChIInChI=1S/C14H6ClF3N4/c1-6-11(12-8(17)2-7(16)3-9(12)18)13(15)21-14-10(4-19)20-5-22(6)14/h2-3,5H,1H3
InChIKeyCDPNAYUYYQWIAO-UHFFFAOYSA-N
XLogP3.65
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.68
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-3-(2,4,6-trifluorophenyl)imidazo[1,5-a]pyrimidine-8-carbonitrile?
The IUPAC name of 2-chloro-4-methyl-3-(2,4,6-trifluorophenyl)imidazo[1,5-a]pyrimidine-8-carbonitrile (CID 87887901) is 2-chloro-4-methyl-3-(2,4,6-trifluorophenyl)imidazo[1,5-a]pyrimidine-8-carbonitrile.
What is the SMILES notation for 2-chloro-4-methyl-3-(2,4,6-trifluorophenyl)imidazo[1,5-a]pyrimidine-8-carbonitrile?
The canonical SMILES for 2-chloro-4-methyl-3-(2,4,6-trifluorophenyl)imidazo[1,5-a]pyrimidine-8-carbonitrile is Cc1c(-c2c(F)cc(F)cc2F)c(Cl)nc2c(C#N)ncn12.
What is the InChIKey of 2-chloro-4-methyl-3-(2,4,6-trifluorophenyl)imidazo[1,5-a]pyrimidine-8-carbonitrile?
The InChIKey is CDPNAYUYYQWIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF3N4/c1-6-11(12-8(17)2-7(16)3-9(12)18)13(15)21-14-10(4-19)20-5-22(6)14/h2-3,5H,1H3.
What are the key properties of 2-chloro-4-methyl-3-(2,4,6-trifluorophenyl)imidazo[1,5-a]pyrimidine-8-carbonitrile?
2-chloro-4-methyl-3-(2,4,6-trifluorophenyl)imidazo[1,5-a]pyrimidine-8-carbonitrile has a molecular weight of 322.68 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-3-(2,4,6-trifluorophenyl)imidazo[1,5-a]pyrimidine-8-carbonitrile is sourced from PubChem (CID 87887901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).