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

C21H21N5O3 — CID 137018134

IUPAC(7S)-N-benzyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc([C@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)ccc1O
InChIInChI=1S/C21H21N5O3/c1-13-18(20(28)22-11-14-6-4-3-5-7-14)19(26-21(25-13)23-12-24-26)15-8-9-16(27)17(10-15)29-2/h3-10,12,19,27H,11H2,1-2H3,(H,22,28)(H,23,24,25)/t19-/m0/s1
InChIKeyZJPQNHCDMJUIDG-IBGZPJMESA-N
MW391.43 g/mol
LogP2.60
Rot. Bonds5

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

(7S)-N-benzyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 137018134) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is (7S)-N-benzyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-N-benzyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID137018134
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name(7S)-N-benzyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc([C@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)ccc1O
InChIInChI=1S/C21H21N5O3/c1-13-18(20(28)22-11-14-6-4-3-5-7-14)19(26-21(25-13)23-12-24-26)15-8-9-16(27)17(10-15)29-2/h3-10,12,19,27H,11H2,1-2H3,(H,22,28)(H,23,24,25)/t19-/m0/s1
InChIKeyZJPQNHCDMJUIDG-IBGZPJMESA-N
XLogP2.60
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-(3,4-Dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792766
1-{7-[3-Methoxy-4-(pentyloxy)phenyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
CID 2792917
Methyl 6-benzoyl-7-(4-hydroxy-3-methoxyphenyl)-4H,7H-[1,2,3,4]tetrazolo[1,5-A]pyrimidine-5-carboxylate
CID 3240244
Butyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3242318
7-(4-Ethoxy-3-methoxy-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid amide
CID 2792769
1-[7-(3-Ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 4085895
7-(3,4-Dimethoxyphenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3817295
N-benzyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 666993
7-(3-Ethoxy-4-hydroxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-(methylsulfanyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416464
7-(4-Methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 645489
N-benzyl-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 666306
N-benzyl-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 667101

Frequently Asked Questions

What is the IUPAC name of (7S)-N-benzyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-N-benzyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 137018134) is (7S)-N-benzyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-N-benzyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-N-benzyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc([C@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)ccc1O.
What is the InChIKey of (7S)-N-benzyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ZJPQNHCDMJUIDG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13-18(20(28)22-11-14-6-4-3-5-7-14)19(26-21(25-13)23-12-24-26)15-8-9-16(27)17(10-15)29-2/h3-10,12,19,27H,11H2,1-2H3,(H,22,28)(H,23,24,25)/t19-/m0/s1.
What are the key properties of (7S)-N-benzyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-N-benzyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-benzyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 137018134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).