1-[5-chloro-2-(4-propylheptyl)pyrimidin-4-yl]benzimidazole

C21H27ClN4 — CID 146244049

IUPAC1-[5-chloro-2-(4-propylheptyl)pyrimidin-4-yl]benzimidazole
SMILESCCCC(CCC)CCCc1ncc(Cl)c(-n2cnc3ccccc32)n1
InChIInChI=1S/C21H27ClN4/c1-3-8-16(9-4-2)10-7-13-20-23-14-17(22)21(25-20)26-15-24-18-11-5-6-12-19(18)26/h5-6,11-12,14-16H,3-4,7-10,13H2,1-2H3
InChIKeyQZPQGBRPJABODU-UHFFFAOYSA-N
MW370.93 g/mol
LogP6.01
Rot. Bonds9

About 1-[5-chloro-2-(4-propylheptyl)pyrimidin-4-yl]benzimidazole

1-[5-chloro-2-(4-propylheptyl)pyrimidin-4-yl]benzimidazole (PubChem CID 146244049) has the molecular formula C21H27ClN4 and a molecular weight of 370.93 g/mol. Its IUPAC name is 1-[5-chloro-2-(4-propylheptyl)pyrimidin-4-yl]benzimidazole.

Molecular Properties

Compound Name1-[5-chloro-2-(4-propylheptyl)pyrimidin-4-yl]benzimidazole
PubChem CID146244049
Molecular FormulaC21H27ClN4
Molecular Weight370.93 g/mol
Exact Mass370.19
IUPAC Name1-[5-chloro-2-(4-propylheptyl)pyrimidin-4-yl]benzimidazole
SMILESCCCC(CCC)CCCc1ncc(Cl)c(-n2cnc3ccccc32)n1
InChIInChI=1S/C21H27ClN4/c1-3-8-16(9-4-2)10-7-13-20-23-14-17(22)21(25-20)26-15-24-18-11-5-6-12-19(18)26/h5-6,11-12,14-16H,3-4,7-10,13H2,1-2H3
InChIKeyQZPQGBRPJABODU-UHFFFAOYSA-N
XLogP6.01
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.93
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(4-propylheptyl)pyrimidin-4-yl]benzimidazole?
The IUPAC name of 1-[5-chloro-2-(4-propylheptyl)pyrimidin-4-yl]benzimidazole (CID 146244049) is 1-[5-chloro-2-(4-propylheptyl)pyrimidin-4-yl]benzimidazole.
What is the SMILES notation for 1-[5-chloro-2-(4-propylheptyl)pyrimidin-4-yl]benzimidazole?
The canonical SMILES for 1-[5-chloro-2-(4-propylheptyl)pyrimidin-4-yl]benzimidazole is CCCC(CCC)CCCc1ncc(Cl)c(-n2cnc3ccccc32)n1.
What is the InChIKey of 1-[5-chloro-2-(4-propylheptyl)pyrimidin-4-yl]benzimidazole?
The InChIKey is QZPQGBRPJABODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4/c1-3-8-16(9-4-2)10-7-13-20-23-14-17(22)21(25-20)26-15-24-18-11-5-6-12-19(18)26/h5-6,11-12,14-16H,3-4,7-10,13H2,1-2H3.
What are the key properties of 1-[5-chloro-2-(4-propylheptyl)pyrimidin-4-yl]benzimidazole?
1-[5-chloro-2-(4-propylheptyl)pyrimidin-4-yl]benzimidazole has a molecular weight of 370.93 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(4-propylheptyl)pyrimidin-4-yl]benzimidazole is sourced from PubChem (CID 146244049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).