(7S)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H22ClN5O3 — CID 135933045

IUPAC(7S)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3Cl)nn2[C@H]1c1cccc(O)c1
InChIInChI=1S/C26H22ClN5O3/c1-15-22(25(34)29-20-12-5-6-13-21(20)35-2)23(16-8-7-9-17(33)14-16)32-26(28-15)30-24(31-32)18-10-3-4-11-19(18)27/h3-14,23,33H,1-2H3,(H,29,34)(H,28,30,31)/t23-/m0/s1
InChIKeyTVHDILGHFDNIHO-QHCPKHFHSA-N
MW487.95 g/mol
LogP5.24
Rot. Bonds5

About (7S)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135933045) has the molecular formula C26H22ClN5O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is (7S)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135933045
Molecular FormulaC26H22ClN5O3
Molecular Weight487.95 g/mol
Exact Mass487.14
IUPAC Name(7S)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3Cl)nn2[C@H]1c1cccc(O)c1
InChIInChI=1S/C26H22ClN5O3/c1-15-22(25(34)29-20-12-5-6-13-21(20)35-2)23(16-8-7-9-17(33)14-16)32-26(28-15)30-24(31-32)18-10-3-4-11-19(18)27/h3-14,23,33H,1-2H3,(H,29,34)(H,28,30,31)/t23-/m0/s1
InChIKeyTVHDILGHFDNIHO-QHCPKHFHSA-N
XLogP5.24
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.95
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (7S)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

7-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135823266
2,7-bis(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135847509
7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135832441
7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135769994
2-(2-chlorophenyl)-7-(2,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135736838
2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135548842
(7R)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181601
7-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135772500
7-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135749428
7-(4-fluorophenyl)-N,2-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135723315
7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135847500
7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843331

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135933045) is (7S)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3Cl)nn2[C@H]1c1cccc(O)c1.
What is the InChIKey of (7S)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is TVHDILGHFDNIHO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22ClN5O3/c1-15-22(25(34)29-20-12-5-6-13-21(20)35-2)23(16-8-7-9-17(33)14-16)32-26(28-15)30-24(31-32)18-10-3-4-11-19(18)27/h3-14,23,33H,1-2H3,(H,29,34)(H,28,30,31)/t23-/m0/s1.
What are the key properties of (7S)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 487.95 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135933045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).