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

C21H19N5O3 — CID 135554058

IUPAC7-(1,3-benzodioxol-5-yl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(-c3ccc(C)cc3)nc2N1
InChIInChI=1S/C21H19N5O3/c1-11-3-5-13(6-4-11)20-24-21-23-12(2)17(19(22)27)18(26(21)25-20)14-7-8-15-16(9-14)29-10-28-15/h3-9,18H,10H2,1-2H3,(H2,22,27)(H,23,24,25)
InChIKeySDLJGMZBTHCIDT-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.76
Rot. Bonds3

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

7-(1,3-benzodioxol-5-yl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135554058) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135554058
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name7-(1,3-benzodioxol-5-yl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(-c3ccc(C)cc3)nc2N1
InChIInChI=1S/C21H19N5O3/c1-11-3-5-13(6-4-11)20-24-21-23-12(2)17(19(22)27)18(26(21)25-20)14-7-8-15-16(9-14)29-10-28-15/h3-9,18H,10H2,1-2H3,(H2,22,27)(H,23,24,25)
InChIKeySDLJGMZBTHCIDT-UHFFFAOYSA-N
XLogP2.76
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135822951
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
(7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135935488
7-(1,3-benzodioxol-5-yl)-5-methyl-2-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135692996
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
2-(4-tert-butylphenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135760939
(7S)-7-(4-bromophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181536
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-bromophenyl)-2-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135759256
2-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135575561
(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)-7-(4-chlorophenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1192660

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 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) is 7-(1,3-benzodioxol-5-yl)-5-methyl-2-(4-methylphenyl)-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)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(-c3ccc(C)cc3)nc2N1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is SDLJGMZBTHCIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-11-3-5-13(6-4-11)20-24-21-23-12(2)17(19(22)27)18(26(21)25-20)14-7-8-15-16(9-14)29-10-28-15/h3-9,18H,10H2,1-2H3,(H2,22,27)(H,23,24,25).
What are the key properties of 7-(1,3-benzodioxol-5-yl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(1,3-benzodioxol-5-yl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 2.76, 3 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)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135554058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).