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

C20H19N9 — CID 71549821

IUPAC4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidine-2-carbonitrile
SMILESCc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C#N)n2)n1
InChIInChI=1S/C20H19N9/c1-12-22-13(2)29(26-12)19-8-18(24-17(9-21)25-19)28-10-14(11-28)20-23-15-6-4-5-7-16(15)27(20)3/h4-8,14H,10-11H2,1-3H3
InChIKeyJHWJUQRHBKVMCQ-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.04
Rot. Bonds3

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

4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 71549821) has the molecular formula C20H19N9 and a molecular weight of 385.44 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID71549821
Molecular FormulaC20H19N9
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidine-2-carbonitrile
SMILESCc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C#N)n2)n1
InChIInChI=1S/C20H19N9/c1-12-22-13(2)29(26-12)19-8-18(24-17(9-21)25-19)28-10-14(11-28)20-23-15-6-4-5-7-16(15)27(20)3/h4-8,14H,10-11H2,1-3H3
InChIKeyJHWJUQRHBKVMCQ-UHFFFAOYSA-N
XLogP2.04
TPSA101.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidine-2-carbonitrile (CID 71549821) is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidine-2-carbonitrile is Cc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C#N)n2)n1.
What is the InChIKey of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is JHWJUQRHBKVMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N9/c1-12-22-13(2)29(26-12)19-8-18(24-17(9-21)25-19)28-10-14(11-28)20-23-15-6-4-5-7-16(15)27(20)3/h4-8,14H,10-11H2,1-3H3.
What are the key properties of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidine-2-carbonitrile?
4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 385.44 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 71549821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).