7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C28H25N5O3 — CID 135704161

IUPAC7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc3c(c2)OCO3)n2nc(-c3ccc(C)c(C)c3)nc2N1
InChIInChI=1S/C28H25N5O3/c1-16-9-10-20(13-17(16)2)26-31-28-29-18(3)24(27(34)30-21-7-5-4-6-8-21)25(33(28)32-26)19-11-12-22-23(14-19)36-15-35-22/h4-14,25H,15H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyXFHFSHCHHAUICE-UHFFFAOYSA-N
MW479.54 g/mol
LogP5.22
Rot. Bonds4

About 7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135704161) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135704161
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc3c(c2)OCO3)n2nc(-c3ccc(C)c(C)c3)nc2N1
InChIInChI=1S/C28H25N5O3/c1-16-9-10-20(13-17(16)2)26-31-28-29-18(3)24(27(34)30-21-7-5-4-6-8-21)25(33(28)32-26)19-11-12-22-23(14-19)36-15-35-22/h4-14,25H,15H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyXFHFSHCHHAUICE-UHFFFAOYSA-N
XLogP5.22
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843191
(7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135894840
5-methyl-N,2,7-triphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4683261
7-(1,3-benzodioxol-5-yl)-5-methyl-N-pyridin-2-yl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135847526
7-(1,3-benzodioxol-5-yl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135554058
7-(2,3-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135819358
7-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135591989
7-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135847394
7-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135704172
7-(3-bromophenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4196175
2-(3,4-dimethylphenyl)-7-(3-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135723334
5-methyl-2-(4-methylphenyl)-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135814703

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135704161) is 7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc3c(c2)OCO3)n2nc(-c3ccc(C)c(C)c3)nc2N1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is XFHFSHCHHAUICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-16-9-10-20(13-17(16)2)26-31-28-29-18(3)24(27(34)30-21-7-5-4-6-8-21)25(33(28)32-26)19-11-12-22-23(14-19)36-15-35-22/h4-14,25H,15H2,1-3H3,(H,30,34)(H,29,31,32).
What are the key properties of 7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135704161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).