2-(3-chlorophenyl)-4-ethyl-6-[(4-propylphenyl)methyl]pyrimidine

C22H23ClN2 — CID 118600797

IUPAC2-(3-chlorophenyl)-4-ethyl-6-[(4-propylphenyl)methyl]pyrimidine
SMILESCCCc1ccc(Cc2cc(CC)nc(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C22H23ClN2/c1-3-6-16-9-11-17(12-10-16)13-21-15-20(4-2)24-22(25-21)18-7-5-8-19(23)14-18/h5,7-12,14-15H,3-4,6,13H2,1-2H3
InChIKeyKBVKKZSELUWEAF-UHFFFAOYSA-N
MW350.89 g/mol
LogP5.90
Rot. Bonds6

About 2-(3-chlorophenyl)-4-ethyl-6-[(4-propylphenyl)methyl]pyrimidine

2-(3-chlorophenyl)-4-ethyl-6-[(4-propylphenyl)methyl]pyrimidine (PubChem CID 118600797) has the molecular formula C22H23ClN2 and a molecular weight of 350.89 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-ethyl-6-[(4-propylphenyl)methyl]pyrimidine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-ethyl-6-[(4-propylphenyl)methyl]pyrimidine
PubChem CID118600797
Molecular FormulaC22H23ClN2
Molecular Weight350.89 g/mol
Exact Mass350.15
IUPAC Name2-(3-chlorophenyl)-4-ethyl-6-[(4-propylphenyl)methyl]pyrimidine
SMILESCCCc1ccc(Cc2cc(CC)nc(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C22H23ClN2/c1-3-6-16-9-11-17(12-10-16)13-21-15-20(4-2)24-22(25-21)18-7-5-8-19(23)14-18/h5,7-12,14-15H,3-4,6,13H2,1-2H3
InChIKeyKBVKKZSELUWEAF-UHFFFAOYSA-N
XLogP5.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.89
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-ethyl-6-[(4-propylphenyl)methyl]pyrimidine?
The IUPAC name of 2-(3-chlorophenyl)-4-ethyl-6-[(4-propylphenyl)methyl]pyrimidine (CID 118600797) is 2-(3-chlorophenyl)-4-ethyl-6-[(4-propylphenyl)methyl]pyrimidine.
What is the SMILES notation for 2-(3-chlorophenyl)-4-ethyl-6-[(4-propylphenyl)methyl]pyrimidine?
The canonical SMILES for 2-(3-chlorophenyl)-4-ethyl-6-[(4-propylphenyl)methyl]pyrimidine is CCCc1ccc(Cc2cc(CC)nc(-c3cccc(Cl)c3)n2)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-4-ethyl-6-[(4-propylphenyl)methyl]pyrimidine?
The InChIKey is KBVKKZSELUWEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2/c1-3-6-16-9-11-17(12-10-16)13-21-15-20(4-2)24-22(25-21)18-7-5-8-19(23)14-18/h5,7-12,14-15H,3-4,6,13H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-4-ethyl-6-[(4-propylphenyl)methyl]pyrimidine?
2-(3-chlorophenyl)-4-ethyl-6-[(4-propylphenyl)methyl]pyrimidine has a molecular weight of 350.89 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-ethyl-6-[(4-propylphenyl)methyl]pyrimidine is sourced from PubChem (CID 118600797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).