7-(4-cyanophenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H20N6O3 — CID 135723411

IUPAC7-(4-cyanophenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(OC)cc(-c2nc3n(n2)C(c2ccc(C#N)cc2)C(C(N)=O)=C(C)N3)c1
InChIInChI=1S/C22H20N6O3/c1-12-18(20(24)29)19(14-6-4-13(11-23)5-7-14)28-22(25-12)26-21(27-28)15-8-16(30-2)10-17(9-15)31-3/h4-10,19H,1-3H3,(H2,24,29)(H,25,26,27)
InChIKeyUDFOJZQUOALTKO-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.61
Rot. Bonds5

About 7-(4-cyanophenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-cyanophenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135723411) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 7-(4-cyanophenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(4-cyanophenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135723411
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name7-(4-cyanophenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(OC)cc(-c2nc3n(n2)C(c2ccc(C#N)cc2)C(C(N)=O)=C(C)N3)c1
InChIInChI=1S/C22H20N6O3/c1-12-18(20(24)29)19(14-6-4-13(11-23)5-7-14)28-22(25-12)26-21(27-28)15-8-16(30-2)10-17(9-15)31-3/h4-10,19H,1-3H3,(H2,24,29)(H,25,26,27)
InChIKeyUDFOJZQUOALTKO-UHFFFAOYSA-N
XLogP2.61
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-(4-cyanophenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135666174
7-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135681395
(7R)-7-(3-methoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711329
(7R)-2-(4-methoxyphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711303
7-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135796095
7-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135677972
2-(4-chlorophenyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135698568
7-(3-methoxyphenyl)-5-methyl-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135779410
7-(4-cyanophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135768885
2-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135575561
2-(3,5-dimethoxyphenyl)-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135594326
7-(4-cyanophenyl)-2-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135770010

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyanophenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(4-cyanophenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135723411) is 7-(4-cyanophenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(4-cyanophenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(4-cyanophenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(OC)cc(-c2nc3n(n2)C(c2ccc(C#N)cc2)C(C(N)=O)=C(C)N3)c1.
What is the InChIKey of 7-(4-cyanophenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is UDFOJZQUOALTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-12-18(20(24)29)19(14-6-4-13(11-23)5-7-14)28-22(25-12)26-21(27-28)15-8-16(30-2)10-17(9-15)31-3/h4-10,19H,1-3H3,(H2,24,29)(H,25,26,27).
What are the key properties of 7-(4-cyanophenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(4-cyanophenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyanophenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135723411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).