4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidine-2-carbonitrile

C20H18N8 — CID 71547617

IUPAC4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidine-2-carbonitrile
SMILESCc1nc(C)n(-c2cc([C@@H]3C[C@H]3c3nc4ccccc4n3C)nc(C#N)n2)n1
InChIInChI=1S/C20H18N8/c1-11-22-12(2)28(26-11)19-9-16(23-18(10-21)25-19)13-8-14(13)20-24-15-6-4-5-7-17(15)27(20)3/h4-7,9,13-14H,8H2,1-3H3/t13-,14-/m1/s1
InChIKeyMDYSTXWIXMTVTI-ZIAGYGMSSA-N
MW370.42 g/mol
LogP2.70
Rot. Bonds3

About 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidine-2-carbonitrile

4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidine-2-carbonitrile (PubChem CID 71547617) has the molecular formula C20H18N8 and a molecular weight of 370.42 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidine-2-carbonitrile
PubChem CID71547617
Molecular FormulaC20H18N8
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidine-2-carbonitrile
SMILESCc1nc(C)n(-c2cc([C@@H]3C[C@H]3c3nc4ccccc4n3C)nc(C#N)n2)n1
InChIInChI=1S/C20H18N8/c1-11-22-12(2)28(26-11)19-9-16(23-18(10-21)25-19)13-8-14(13)20-24-15-6-4-5-7-17(15)27(20)3/h4-7,9,13-14H,8H2,1-3H3/t13-,14-/m1/s1
InChIKeyMDYSTXWIXMTVTI-ZIAGYGMSSA-N
XLogP2.70
TPSA98.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidine-2-carbonitrile (CID 71547617) is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidine-2-carbonitrile is Cc1nc(C)n(-c2cc([C@@H]3C[C@H]3c3nc4ccccc4n3C)nc(C#N)n2)n1.
What is the InChIKey of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidine-2-carbonitrile?
The InChIKey is MDYSTXWIXMTVTI-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H18N8/c1-11-22-12(2)28(26-11)19-9-16(23-18(10-21)25-19)13-8-14(13)20-24-15-6-4-5-7-17(15)27(20)3/h4-7,9,13-14H,8H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidine-2-carbonitrile?
4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidine-2-carbonitrile has a molecular weight of 370.42 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 71547617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).