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

C29H29N5O4 — CID 135847394

IUPAC7-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc(-c2nc3n(n2)C(c2ccc(OC)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N3)cc1
InChIInChI=1S/C29H29N5O4/c1-5-38-22-14-11-19(12-15-22)27-32-29-30-18(2)25(28(35)31-21-9-7-6-8-10-21)26(34(29)33-27)20-13-16-23(36-3)24(17-20)37-4/h6-17,26H,5H2,1-4H3,(H,31,35)(H,30,32,33)
InChIKeyDQXSTEMBFYFEQP-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.29
Rot. Bonds8

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

7-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135847394) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135847394
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Name7-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc(-c2nc3n(n2)C(c2ccc(OC)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N3)cc1
InChIInChI=1S/C29H29N5O4/c1-5-38-22-14-11-19(12-15-22)27-32-29-30-18(2)25(28(35)31-21-9-7-6-8-10-21)26(34(29)33-27)20-13-16-23(36-3)24(17-20)37-4/h6-17,26H,5H2,1-4H3,(H,31,35)(H,30,32,33)
InChIKeyDQXSTEMBFYFEQP-UHFFFAOYSA-N
XLogP5.29
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-ethoxyphenyl)-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135759302
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
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
2-(4-ethoxyphenyl)-5-methyl-N-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135594323
7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135720847
7-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135618856
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
2-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135768971
2-[4-(diethylamino)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135778543
7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135814761
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
7-(4-ethoxyphenyl)-5-methyl-2-(4-methylphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135553777

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 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) is 7-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc(-c2nc3n(n2)C(c2ccc(OC)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N3)cc1.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is DQXSTEMBFYFEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-5-38-22-14-11-19(12-15-22)27-32-29-30-18(2)25(28(35)31-21-9-7-6-8-10-21)26(34(29)33-27)20-13-16-23(36-3)24(17-20)37-4/h6-17,26H,5H2,1-4H3,(H,31,35)(H,30,32,33).
What are the key properties of 7-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135847394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).