(7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

C16H18N4O5 — CID 135886204

IUPAC(7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCOc1cc(OC)c([C@H]2C=C(C(=O)O)Nc3nc(C)nn32)cc1OC
InChIInChI=1S/C16H18N4O5/c1-8-17-16-18-10(15(21)22)6-11(20(16)19-8)9-5-13(24-3)14(25-4)7-12(9)23-2/h5-7,11H,1-4H3,(H,21,22)(H,17,18,19)/t11-/m1/s1
InChIKeyXHIBQGMIGGJKER-LLVKDONJSA-N
MW346.34 g/mol
LogP1.60
Rot. Bonds5

About (7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

(7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 135886204) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is (7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID135886204
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name(7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCOc1cc(OC)c([C@H]2C=C(C(=O)O)Nc3nc(C)nn32)cc1OC
InChIInChI=1S/C16H18N4O5/c1-8-17-16-18-10(15(21)22)6-11(20(16)19-8)9-5-13(24-3)14(25-4)7-12(9)23-2/h5-7,11H,1-4H3,(H,21,22)(H,17,18,19)/t11-/m1/s1
InChIKeyXHIBQGMIGGJKER-LLVKDONJSA-N
XLogP1.60
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(7R)-7-(2-methoxyphenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135937831
2-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135646714
(7S)-7-(3,4-dihydroxyphenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136676014
(7S)-7-(1H-indol-3-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136719503
(7R)-7-(2,5-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135556988
(7S)-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136882669
7-(4-hydroxy-3,5-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135647299
(7S)-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136813893
(7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136668425
ethyl 7-(2,4-dimethoxyphenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4891634
(7R)-7-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135880059
(7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136668332

Frequently Asked Questions

What is the IUPAC name of (7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of (7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 135886204) is (7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for (7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is COc1cc(OC)c([C@H]2C=C(C(=O)O)Nc3nc(C)nn32)cc1OC.
What is the InChIKey of (7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is XHIBQGMIGGJKER-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-8-17-16-18-10(15(21)22)6-11(20(16)19-8)9-5-13(24-3)14(25-4)7-12(9)23-2/h5-7,11H,1-4H3,(H,21,22)(H,17,18,19)/t11-/m1/s1.
What are the key properties of (7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 135886204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).