2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole

C20H21N7S — CID 90381595

IUPAC2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
SMILESCSc1nc(C2C[C@@H]2c2nc3ccccc3n2C)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C20H21N7S/c1-11-21-12(2)27(25-11)18-10-16(23-20(24-18)28-4)13-9-14(13)19-22-15-7-5-6-8-17(15)26(19)3/h5-8,10,13-14H,9H2,1-4H3/t13?,14-/m0/s1
InChIKeyDJVBHQXZCJCVCQ-KZUDCZAMSA-N
MW391.50 g/mol
LogP3.55
Rot. Bonds4

About 2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole

2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole (PubChem CID 90381595) has the molecular formula C20H21N7S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
PubChem CID90381595
Molecular FormulaC20H21N7S
Molecular Weight391.50 g/mol
Exact Mass391.16
IUPAC Name2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
SMILESCSc1nc(C2C[C@@H]2c2nc3ccccc3n2C)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C20H21N7S/c1-11-21-12(2)27(25-11)18-10-16(23-20(24-18)28-4)13-9-14(13)19-22-15-7-5-6-8-17(15)26(19)3/h5-8,10,13-14H,9H2,1-4H3/t13?,14-/m0/s1
InChIKeyDJVBHQXZCJCVCQ-KZUDCZAMSA-N
XLogP3.55
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 71547705
4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-6-[(2S)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-amine
CID 90381629
2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 90381596
4-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-yl]morpholine
CID 89486933
2-[(1S)-2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methyl-2-pyridinyl]cyclopropyl]-1-methylbenzimidazole
CID 90381651
2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2,3-dimethyl-4-pyridinyl]cyclopropyl]-1-methylbenzimidazole
CID 123716868
2-[5-methyl-2-[2-methyl-6-[(1R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propan-2-ol
CID 118423612
(1S)-1-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethanol
CID 118423208
2-[(1R,2R)-2-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 71548049
2-[2-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 78107391
2-methyl-1-[5-methyl-2-[2-methyl-6-[(1R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propan-1-ol
CID 118423608
1-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propan-1-ol
CID 118423215

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole?
The IUPAC name of 2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole (CID 90381595) is 2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole is CSc1nc(C2C[C@@H]2c2nc3ccccc3n2C)cc(-n2nc(C)nc2C)n1.
What is the InChIKey of 2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole?
The InChIKey is DJVBHQXZCJCVCQ-KZUDCZAMSA-N. The full InChI is InChI=1S/C20H21N7S/c1-11-21-12(2)27(25-11)18-10-16(23-20(24-18)28-4)13-9-14(13)19-22-15-7-5-6-8-17(15)26(19)3/h5-8,10,13-14H,9H2,1-4H3/t13?,14-/m0/s1.
What are the key properties of 2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole?
2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole has a molecular weight of 391.50 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole is sourced from PubChem (CID 90381595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).