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

C21H23N5O4 — CID 136828957

IUPAC(5S,6S,7S)-7-(4-hydroxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc([C@@H]2[C@@H](C(=O)Nc3ccccc3OC)[C@H](C)Nc3ncnn32)ccc1O
InChIInChI=1S/C21H23N5O4/c1-12-18(20(28)25-14-6-4-5-7-16(14)29-2)19(26-21(24-12)22-11-23-26)13-8-9-15(27)17(10-13)30-3/h4-12,18-19,27H,1-3H3,(H,25,28)(H,22,23,24)/t12-,18-,19+/m0/s1
InChIKeyUCEFPRRCMWVIGJ-YXKWSERDSA-N
MW409.45 g/mol
LogP2.66
Rot. Bonds5

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

(5S,6S,7S)-7-(4-hydroxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136828957) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is (5S,6S,7S)-7-(4-hydroxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(5S,6S,7S)-7-(4-hydroxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136828957
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name(5S,6S,7S)-7-(4-hydroxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc([C@@H]2[C@@H](C(=O)Nc3ccccc3OC)[C@H](C)Nc3ncnn32)ccc1O
InChIInChI=1S/C21H23N5O4/c1-12-18(20(28)25-14-6-4-5-7-16(14)29-2)19(26-21(24-12)22-11-23-26)13-8-9-15(27)17(10-13)30-3/h4-12,18-19,27H,1-3H3,(H,25,28)(H,22,23,24)/t12-,18-,19+/m0/s1
InChIKeyUCEFPRRCMWVIGJ-YXKWSERDSA-N
XLogP2.66
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(2-methoxyphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135880798
(5R,6R,7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135958827
7-(2-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135880800
(5R,6R,7S)-N-(4-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135958820
(5S,6R,7S)-7-(3-methoxyphenyl)-5-methyl-N-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 137044947
5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135880806
(5R,6R,7S)-7-(4-ethylphenyl)-5-methyl-N-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135958847
(5S,6S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136934104
N-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 2981207
(5R,6R,7R)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135958862
methyl (7R)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136892968
N-(2-methoxyphenyl)-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2793233

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-7-(4-hydroxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (5S,6S,7S)-7-(4-hydroxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136828957) is (5S,6S,7S)-7-(4-hydroxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (5S,6S,7S)-7-(4-hydroxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (5S,6S,7S)-7-(4-hydroxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc([C@@H]2[C@@H](C(=O)Nc3ccccc3OC)[C@H](C)Nc3ncnn32)ccc1O.
What is the InChIKey of (5S,6S,7S)-7-(4-hydroxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is UCEFPRRCMWVIGJ-YXKWSERDSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-12-18(20(28)25-14-6-4-5-7-16(14)29-2)19(26-21(24-12)22-11-23-26)13-8-9-15(27)17(10-13)30-3/h4-12,18-19,27H,1-3H3,(H,25,28)(H,22,23,24)/t12-,18-,19+/m0/s1.
What are the key properties of (5S,6S,7S)-7-(4-hydroxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(5S,6S,7S)-7-(4-hydroxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S)-7-(4-hydroxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136828957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).