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

C24H27N5O4 — CID 135618830

IUPAC7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(CCCO)nn32)c1OC
InChIInChI=1S/C24H27N5O4/c1-15-20(23(31)26-16-9-5-4-6-10-16)21(17-11-7-12-18(32-2)22(17)33-3)29-24(25-15)27-19(28-29)13-8-14-30/h4-7,9-12,21,30H,8,13-14H2,1-3H3,(H,26,31)(H,25,27,28)
InChIKeyUIBWJQXTZBIPLM-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.15
Rot. Bonds8

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

7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135618830) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135618830
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(CCCO)nn32)c1OC
InChIInChI=1S/C24H27N5O4/c1-15-20(23(31)26-16-9-5-4-6-10-16)21(17-11-7-12-18(32-2)22(17)33-3)29-24(25-15)27-19(28-29)13-8-14-30/h4-7,9-12,21,30H,8,13-14H2,1-3H3,(H,26,31)(H,25,27,28)
InChIKeyUIBWJQXTZBIPLM-UHFFFAOYSA-N
XLogP3.15
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135609108
ethyl 4-[[2-(3-hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
CID 135798805
7-(2,5-dimethoxyphenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135594334
7-(2,3-dimethoxyphenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135652135
(7S)-7-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135890373
7-(2,3-dichlorophenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135770001
7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5128481
7-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600855
(7S)-7-(2,5-dimethoxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135890371
(7R)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136755044
2-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135584312
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

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135618830) is 7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(CCCO)nn32)c1OC.
What is the InChIKey of 7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is UIBWJQXTZBIPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-15-20(23(31)26-16-9-5-4-6-10-16)21(17-11-7-12-18(32-2)22(17)33-3)29-24(25-15)27-19(28-29)13-8-14-30/h4-7,9-12,21,30H,8,13-14H2,1-3H3,(H,26,31)(H,25,27,28).
What are the key properties of 7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135618830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).