2-[(4-chloro-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-1H-benzimidazole

C16H17ClN4 — CID 63637567

IUPAC2-[(4-chloro-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-1H-benzimidazole
SMILESCc1nc(Cc2nc3ccccc3[nH]2)nc(Cl)c1C(C)C
InChIInChI=1S/C16H17ClN4/c1-9(2)15-10(3)18-13(21-16(15)17)8-14-19-11-6-4-5-7-12(11)20-14/h4-7,9H,8H2,1-3H3,(H,19,20)
InChIKeyINQVUWQOYGJSRA-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.03
Rot. Bonds3

About 2-[(4-chloro-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-1H-benzimidazole

2-[(4-chloro-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-1H-benzimidazole (PubChem CID 63637567) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-[(4-chloro-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-chloro-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-1H-benzimidazole
PubChem CID63637567
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name2-[(4-chloro-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-1H-benzimidazole
SMILESCc1nc(Cc2nc3ccccc3[nH]2)nc(Cl)c1C(C)C
InChIInChI=1S/C16H17ClN4/c1-9(2)15-10(3)18-13(21-16(15)17)8-14-19-11-6-4-5-7-12(11)20-14/h4-7,9H,8H2,1-3H3,(H,19,20)
InChIKeyINQVUWQOYGJSRA-UHFFFAOYSA-N
XLogP4.03
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)methyl]-1H-benzimidazole
CID 63637400
2-[(4,6-dichloropyrimidin-2-yl)methyl]-1H-benzimidazole
CID 63637718
2-[(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)methyl]-1H-benzimidazole
CID 66294640
2-[(4-methylphenyl)methyl]-1H-benzimidazole
CID 772158
2-(1H-benzimidazol-2-ylmethyl)-N-ethyl-5,6-dimethylpyrimidin-4-amine
CID 63638962
2-[[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole
CID 66293043
[2-(1H-benzimidazol-2-ylmethyl)-5-ethyl-6-methylpyrimidin-4-yl]hydrazine
CID 63639635
[2-(1H-benzimidazol-2-ylmethyl)-6-propan-2-ylpyrimidin-4-yl]hydrazine
CID 63639806
2-[[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]methyl]-1H-benzimidazole
CID 63637402
3-(1H-benzimidazol-2-ylmethyl)-5-ethyl-1,2,4-oxadiazole
CID 16615146
1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 63641529
2-[(2,5-dimethylphenyl)methyl]-1H-benzimidazole
CID 62537868

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-1H-benzimidazole?
The IUPAC name of 2-[(4-chloro-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-1H-benzimidazole (CID 63637567) is 2-[(4-chloro-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(4-chloro-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-1H-benzimidazole?
The canonical SMILES for 2-[(4-chloro-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-1H-benzimidazole is Cc1nc(Cc2nc3ccccc3[nH]2)nc(Cl)c1C(C)C.
What is the InChIKey of 2-[(4-chloro-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-1H-benzimidazole?
The InChIKey is INQVUWQOYGJSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-9(2)15-10(3)18-13(21-16(15)17)8-14-19-11-6-4-5-7-12(11)20-14/h4-7,9H,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[(4-chloro-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-1H-benzimidazole?
2-[(4-chloro-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-1H-benzimidazole has a molecular weight of 300.79 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-1H-benzimidazole is sourced from PubChem (CID 63637567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).