4-chloro-8-(2,4-dichlorophenyl)-2-methylpyrrolo[1,2-a]pyrimidine-6-carbonitrile

C15H8Cl3N3 — CID 12018445

IUPAC4-chloro-8-(2,4-dichlorophenyl)-2-methylpyrrolo[1,2-a]pyrimidine-6-carbonitrile
SMILESCc1cc(Cl)n2c(C#N)cc(-c3ccc(Cl)cc3Cl)c2n1
InChIInChI=1S/C15H8Cl3N3/c1-8-4-14(18)21-10(7-19)6-12(15(21)20-8)11-3-2-9(16)5-13(11)17/h2-6H,1H3
InChIKeyDAUKKMJPHGFUDY-UHFFFAOYSA-N
MW336.61 g/mol
LogP5.14
Rot. Bonds1

About 4-chloro-8-(2,4-dichlorophenyl)-2-methylpyrrolo[1,2-a]pyrimidine-6-carbonitrile

4-chloro-8-(2,4-dichlorophenyl)-2-methylpyrrolo[1,2-a]pyrimidine-6-carbonitrile (PubChem CID 12018445) has the molecular formula C15H8Cl3N3 and a molecular weight of 336.61 g/mol. Its IUPAC name is 4-chloro-8-(2,4-dichlorophenyl)-2-methylpyrrolo[1,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-chloro-8-(2,4-dichlorophenyl)-2-methylpyrrolo[1,2-a]pyrimidine-6-carbonitrile
PubChem CID12018445
Molecular FormulaC15H8Cl3N3
Molecular Weight336.61 g/mol
Exact Mass334.98
IUPAC Name4-chloro-8-(2,4-dichlorophenyl)-2-methylpyrrolo[1,2-a]pyrimidine-6-carbonitrile
SMILESCc1cc(Cl)n2c(C#N)cc(-c3ccc(Cl)cc3Cl)c2n1
InChIInChI=1S/C15H8Cl3N3/c1-8-4-14(18)21-10(7-19)6-12(15(21)20-8)11-3-2-9(16)5-13(11)17/h2-6H,1H3
InChIKeyDAUKKMJPHGFUDY-UHFFFAOYSA-N
XLogP5.14
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-chloro-8-(2,4-dichlorophenyl)-2-methylpyrrolo[1,2-a]pyrimidine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-(2,4-dichlorophenyl)-2-methylpyrrolo[1,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 4-chloro-8-(2,4-dichlorophenyl)-2-methylpyrrolo[1,2-a]pyrimidine-6-carbonitrile (CID 12018445) is 4-chloro-8-(2,4-dichlorophenyl)-2-methylpyrrolo[1,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-chloro-8-(2,4-dichlorophenyl)-2-methylpyrrolo[1,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-chloro-8-(2,4-dichlorophenyl)-2-methylpyrrolo[1,2-a]pyrimidine-6-carbonitrile is Cc1cc(Cl)n2c(C#N)cc(-c3ccc(Cl)cc3Cl)c2n1.
What is the InChIKey of 4-chloro-8-(2,4-dichlorophenyl)-2-methylpyrrolo[1,2-a]pyrimidine-6-carbonitrile?
The InChIKey is DAUKKMJPHGFUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3N3/c1-8-4-14(18)21-10(7-19)6-12(15(21)20-8)11-3-2-9(16)5-13(11)17/h2-6H,1H3.
What are the key properties of 4-chloro-8-(2,4-dichlorophenyl)-2-methylpyrrolo[1,2-a]pyrimidine-6-carbonitrile?
4-chloro-8-(2,4-dichlorophenyl)-2-methylpyrrolo[1,2-a]pyrimidine-6-carbonitrile has a molecular weight of 336.61 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-(2,4-dichlorophenyl)-2-methylpyrrolo[1,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 12018445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).