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

C21H19N5O4 — CID 3244195

IUPAC7-(1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(-c2nc3n(n2)C(c2ccc4c(c2)OCO4)C(C(N)=O)=C(C)N3)c1
InChIInChI=1S/C21H19N5O4/c1-11-17(19(22)27)18(12-6-7-15-16(9-12)30-10-29-15)26-21(23-11)24-20(25-26)13-4-3-5-14(8-13)28-2/h3-9,18H,10H2,1-2H3,(H2,22,27)(H,23,24,25)
InChIKeyBQBCSJRQMVFTPL-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.46
Rot. Bonds4

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

7-(1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3244195) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID3244195
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name7-(1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(-c2nc3n(n2)C(c2ccc4c(c2)OCO4)C(C(N)=O)=C(C)N3)c1
InChIInChI=1S/C21H19N5O4/c1-11-17(19(22)27)18(12-6-7-15-16(9-12)30-10-29-15)26-21(23-11)24-20(25-26)13-4-3-5-14(8-13)28-2/h3-9,18H,10H2,1-2H3,(H2,22,27)(H,23,24,25)
InChIKeyBQBCSJRQMVFTPL-UHFFFAOYSA-N
XLogP2.46
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-(3,4-Dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792766
Ethyl 7-(1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2942286
9-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3237005
9-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3239342
7-(Benzo[d][1,3]dioxol-5-yl)-5-methyl-2-(m-tolyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3239855
2-(3-Chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3240835
9-(3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3245453
2-(2-Chlorophenyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4050484
Ethyl 7-(3,4-dimethoxyphenyl)-2,5-dimethyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 135515077
7-(4-Ethoxy-3-methoxy-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid amide
CID 2792769
7-(3,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4335012
2-(3-Hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4580748

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)-5-methyl-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-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3244195) is 7-(1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)-5-methyl-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-methoxyphenyl)-5-methyl-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-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cccc(-c2nc3n(n2)C(c2ccc4c(c2)OCO4)C(C(N)=O)=C(C)N3)c1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is BQBCSJRQMVFTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-11-17(19(22)27)18(12-6-7-15-16(9-12)30-10-29-15)26-21(23-11)24-20(25-26)13-4-3-5-14(8-13)28-2/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)-2-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3244195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).