(7R)-2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H31N5O5 — CID 135627187

IUPAC(7R)-2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC
InChIInChI=1S/C26H31N5O5/c1-15-9-6-7-10-18(15)28-25(33)22-16(2)27-26-29-21(11-8-12-32)30-31(26)23(22)17-13-19(34-3)24(36-5)20(14-17)35-4/h6-7,9-10,13-14,23,32H,8,11-12H2,1-5H3,(H,28,33)(H,27,29,30)/t23-/m1/s1
InChIKeyRFPJTLHWJSOZOQ-HSZRJFAPSA-N
MW493.56 g/mol
LogP3.46
Rot. Bonds9

About (7R)-2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135627187) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is (7R)-2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135627187
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name(7R)-2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC
InChIInChI=1S/C26H31N5O5/c1-15-9-6-7-10-18(15)28-25(33)22-16(2)27-26-29-21(11-8-12-32)30-31(26)23(22)17-13-19(34-3)24(36-5)20(14-17)35-4/h6-7,9-10,13-14,23,32H,8,11-12H2,1-5H3,(H,28,33)(H,27,29,30)/t23-/m1/s1
InChIKeyRFPJTLHWJSOZOQ-HSZRJFAPSA-N
XLogP3.46
TPSA119.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135882585
(7S)-2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136719775
(7R)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135737298
(7S)-7-(2,5-dimethoxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135890371
7-(3,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135755891
(7S)-7-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135890373
7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135618830
2-ethylsulfanyl-7-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135922267
2-(3,4-dimethylphenyl)-N-(2-methoxyphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135554116
2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135609108
2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135769070
N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600740

Frequently Asked Questions

What is the IUPAC name of (7R)-2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135627187) is (7R)-2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC.
What is the InChIKey of (7R)-2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is RFPJTLHWJSOZOQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-15-9-6-7-10-18(15)28-25(33)22-16(2)27-26-29-21(11-8-12-32)30-31(26)23(22)17-13-19(34-3)24(36-5)20(14-17)35-4/h6-7,9-10,13-14,23,32H,8,11-12H2,1-5H3,(H,28,33)(H,27,29,30)/t23-/m1/s1.
What are the key properties of (7R)-2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135627187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).