7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C33H29N5O3 — CID 135575554

IUPAC7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)cc1OCc1ccccc1
InChIInChI=1S/C33H29N5O3/c1-22-29(32(39)35-26-16-10-5-11-17-26)30(38-33(34-22)36-31(37-38)24-14-8-4-9-15-24)25-18-19-27(40-2)28(20-25)41-21-23-12-6-3-7-13-23/h3-20,30H,21H2,1-2H3,(H,35,39)(H,34,36,37)
InChIKeyJQWBKYSSFNRBNJ-UHFFFAOYSA-N
MW543.63 g/mol
LogP6.46
Rot. Bonds8

About 7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135575554) has the molecular formula C33H29N5O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135575554
Molecular FormulaC33H29N5O3
Molecular Weight543.63 g/mol
Exact Mass543.23
IUPAC Name7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)cc1OCc1ccccc1
InChIInChI=1S/C33H29N5O3/c1-22-29(32(39)35-26-16-10-5-11-17-26)30(38-33(34-22)36-31(37-38)24-14-8-4-9-15-24)25-18-19-27(40-2)28(20-25)41-21-23-12-6-3-7-13-23/h3-20,30H,21H2,1-2H3,(H,35,39)(H,34,36,37)
InChIKeyJQWBKYSSFNRBNJ-UHFFFAOYSA-N
XLogP6.46
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136668325
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-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135551367
N-(2-methoxyphenyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135819310
(7S)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1034053
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
5-methyl-N,2,7-triphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4683261
2-(4-methoxyphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135584309
7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135839046
7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135849983
N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600740
7-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135609151

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135575554) is 7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)cc1OCc1ccccc1.
What is the InChIKey of 7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is JQWBKYSSFNRBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O3/c1-22-29(32(39)35-26-16-10-5-11-17-26)30(38-33(34-22)36-31(37-38)24-14-8-4-9-15-24)25-18-19-27(40-2)28(20-25)41-21-23-12-6-3-7-13-23/h3-20,30H,21H2,1-2H3,(H,35,39)(H,34,36,37).
What are the key properties of 7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 543.63 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135575554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).