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

C21H20ClN5O3 — CID 136711295

IUPAC(7S)-7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(-c2nc3n(n2)[C@H](c2ccccc2Cl)C(C(N)=O)=C(C)N3)cc1OC
InChIInChI=1S/C21H20ClN5O3/c1-11-17(19(23)28)18(13-6-4-5-7-14(13)22)27-21(24-11)25-20(26-27)12-8-9-15(29-2)16(10-12)30-3/h4-10,18H,1-3H3,(H2,23,28)(H,24,25,26)/t18-/m1/s1
InChIKeyROCSTAKTNQSHTF-GOSISDBHSA-N
MW425.88 g/mol
LogP3.39
Rot. Bonds5

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

(7S)-7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136711295) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is (7S)-7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136711295
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name(7S)-7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(-c2nc3n(n2)[C@H](c2ccccc2Cl)C(C(N)=O)=C(C)N3)cc1OC
InChIInChI=1S/C21H20ClN5O3/c1-11-17(19(23)28)18(13-6-4-5-7-14(13)22)27-21(24-11)25-20(26-27)12-8-9-15(29-2)16(10-12)30-3/h4-10,18H,1-3H3,(H2,23,28)(H,24,25,26)/t18-/m1/s1
InChIKeyROCSTAKTNQSHTF-GOSISDBHSA-N
XLogP3.39
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181531
(7R)-7-(2-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181608
(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
2-(3,4-dichlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135719431
(7S)-2-(3-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711278
(7R)-2-(3,4-dimethoxyphenyl)-5-methyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135795013
(7R)-2-(2-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181585
(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
7-(2-chlorophenyl)-5-methyl-2-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135823219
7-(2,5-dimethoxyphenyl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135761013
ethyl 7-(2,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135798768

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (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) is (7S)-7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(-c2nc3n(n2)[C@H](c2ccccc2Cl)C(C(N)=O)=C(C)N3)cc1OC.
What is the InChIKey of (7S)-7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ROCSTAKTNQSHTF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-11-17(19(23)28)18(13-6-4-5-7-14(13)22)27-21(24-11)25-20(26-27)12-8-9-15(29-2)16(10-12)30-3/h4-10,18H,1-3H3,(H2,23,28)(H,24,25,26)/t18-/m1/s1.
What are the key properties of (7S)-7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 425.88 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136711295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).