N-(2-methoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C23H23N5O3 — CID 135476898

IUPACN-(2-methoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC=CCOc1ccccc1C1C(C(=O)Nc2ccccc2OC)=C(C)Nc2ncnn21
InChIInChI=1S/C23H23N5O3/c1-4-13-31-18-11-7-5-9-16(18)21-20(15(2)26-23-24-14-25-28(21)23)22(29)27-17-10-6-8-12-19(17)30-3/h4-12,14,21H,1,13H2,2-3H3,(H,27,29)(H,24,25,26)
InChIKeyQRAGOTBWJRVYFO-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.78
Rot. Bonds7

About N-(2-methoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(2-methoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135476898) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135476898
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN-(2-methoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC=CCOc1ccccc1C1C(C(=O)Nc2ccccc2OC)=C(C)Nc2ncnn21
InChIInChI=1S/C23H23N5O3/c1-4-13-31-18-11-7-5-9-16(18)21-20(15(2)26-23-24-14-25-28(21)23)22(29)27-17-10-6-8-12-19(17)30-3/h4-12,14,21H,1,13H2,2-3H3,(H,27,29)(H,24,25,26)
InChIKeyQRAGOTBWJRVYFO-UHFFFAOYSA-N
XLogP3.78
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-(2-methylphenyl)-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2979899
(7R)-N-(2,5-dimethoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135880374
(7S)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 993171
N-(2-methoxyphenyl)-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2793241
(7R)-7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181406
(7S)-7-(2-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1092058
2-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 1093536
2-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 2793236
N-(2-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656636
N-(2,3-dimethylphenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662570
(7S)-N-(2,5-dimethoxyphenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135622682
(7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800117

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135476898) is N-(2-methoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is C=CCOc1ccccc1C1C(C(=O)Nc2ccccc2OC)=C(C)Nc2ncnn21.
What is the InChIKey of N-(2-methoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is QRAGOTBWJRVYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-4-13-31-18-11-7-5-9-16(18)21-20(15(2)26-23-24-14-25-28(21)23)22(29)27-17-10-6-8-12-19(17)30-3/h4-12,14,21H,1,13H2,2-3H3,(H,27,29)(H,24,25,26).
What are the key properties of N-(2-methoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2-methoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135476898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).