(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

C21H23N5O3 — CID 135958827

IUPAC(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
SMILESCOc1ccc([C@H]2[C@H](C(=O)Nc3ccccc3)[C@@H](C)Nc3ncnn32)cc1OC
InChIInChI=1S/C21H23N5O3/c1-13-18(20(27)25-15-7-5-4-6-8-15)19(26-21(24-13)22-12-23-26)14-9-10-16(28-2)17(11-14)29-3/h4-13,18-19H,1-3H3,(H,25,27)(H,22,23,24)/t13-,18-,19+/m1/s1
InChIKeyFKIIGMYGMSPYQL-ZNOIYHFQSA-N
MW393.45 g/mol
LogP2.95
Rot. Bonds5

About (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

(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 (PubChem CID 135958827) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135958827
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(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
SMILESCOc1ccc([C@H]2[C@H](C(=O)Nc3ccccc3)[C@@H](C)Nc3ncnn32)cc1OC
InChIInChI=1S/C21H23N5O3/c1-13-18(20(27)25-15-7-5-4-6-8-15)19(26-21(24-13)22-12-23-26)14-9-10-16(28-2)17(11-14)29-3/h4-13,18-19H,1-3H3,(H,25,27)(H,22,23,24)/t13-,18-,19+/m1/s1
InChIKeyFKIIGMYGMSPYQL-ZNOIYHFQSA-N
XLogP2.95
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
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
(5S,6R,7R)-5-methyl-N-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135958909
(6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2142080
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
(7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1162431
(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
(5S,6S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136934104
7-(3-methoxy-4-pentoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135838699

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2[C@H](C(=O)Nc3ccccc3)[C@@H](C)Nc3ncnn32)cc1OC.
What is the InChIKey of (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?
The InChIKey is FKIIGMYGMSPYQL-ZNOIYHFQSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13-18(20(27)25-15-7-5-4-6-8-15)19(26-21(24-13)22-12-23-26)14-9-10-16(28-2)17(11-14)29-3/h4-13,18-19H,1-3H3,(H,25,27)(H,22,23,24)/t13-,18-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 393.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135958827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).