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

C20H18ClN5O2 — CID 136711278

IUPAC(7S)-2-(3-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1[C@H]1C(C(N)=O)=C(C)Nc2nc(-c3cccc(Cl)c3)nn21
InChIInChI=1S/C20H18ClN5O2/c1-11-16(18(22)27)17(14-8-3-4-9-15(14)28-2)26-20(23-11)24-19(25-26)12-6-5-7-13(21)10-12/h3-10,17H,1-2H3,(H2,22,27)(H,23,24,25)/t17-/m0/s1
InChIKeyWMGQJYYQJCFUJG-KRWDZBQOSA-N
MW395.85 g/mol
LogP3.38
Rot. Bonds4

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

(7S)-2-(3-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136711278) has the molecular formula C20H18ClN5O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is (7S)-2-(3-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-2-(3-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136711278
Molecular FormulaC20H18ClN5O2
Molecular Weight395.85 g/mol
Exact Mass395.11
IUPAC Name(7S)-2-(3-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1[C@H]1C(C(N)=O)=C(C)Nc2nc(-c3cccc(Cl)c3)nn21
InChIInChI=1S/C20H18ClN5O2/c1-11-16(18(22)27)17(14-8-3-4-9-15(14)28-2)26-20(23-11)24-19(25-26)12-6-5-7-13(21)10-12/h3-10,17H,1-2H3,(H2,22,27)(H,23,24,25)/t17-/m0/s1
InChIKeyWMGQJYYQJCFUJG-KRWDZBQOSA-N
XLogP3.38
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7S)-2-(3-chlorophenyl)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711280
(7R)-2-(3-chlorophenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744413
7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135736872
(7S)-7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711295
(7S)-2-(3-chlorophenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744409
(7R)-2-(3-chlorophenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744410
(7R)-7-(2,3-dimethoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744361
(7R)-2-(2-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181585
(7R)-2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711283
(7R)-2-(3-chlorophenyl)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711257
(7S)-2-(3,4-dimethoxyphenyl)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136803106
7-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135739966

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(3-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-2-(3-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136711278) is (7S)-2-(3-chlorophenyl)-7-(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-(3-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-2-(3-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1[C@H]1C(C(N)=O)=C(C)Nc2nc(-c3cccc(Cl)c3)nn21.
What is the InChIKey of (7S)-2-(3-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is WMGQJYYQJCFUJG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClN5O2/c1-11-16(18(22)27)17(14-8-3-4-9-15(14)28-2)26-20(23-11)24-19(25-26)12-6-5-7-13(21)10-12/h3-10,17H,1-2H3,(H2,22,27)(H,23,24,25)/t17-/m0/s1.
What are the key properties of (7S)-2-(3-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-2-(3-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 395.85 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(3-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136711278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).