(5S,7R)-7-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C16H22N4O3 — CID 136854101

IUPAC(5S,7R)-7-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOCc1nc2n(n1)[C@@H](c1ccc(OC)cc1OC)C[C@H](C)N2
InChIInChI=1S/C16H22N4O3/c1-10-7-13(12-6-5-11(22-3)8-14(12)23-4)20-16(17-10)18-15(19-20)9-21-2/h5-6,8,10,13H,7,9H2,1-4H3,(H,17,18,19)/t10-,13+/m0/s1
InChIKeyJLYGKSOIITZKIE-GXFFZTMASA-N
MW318.38 g/mol
LogP2.24
Rot. Bonds5

About (5S,7R)-7-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5S,7R)-7-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136854101) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (5S,7R)-7-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-7-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136854101
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(5S,7R)-7-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOCc1nc2n(n1)[C@@H](c1ccc(OC)cc1OC)C[C@H](C)N2
InChIInChI=1S/C16H22N4O3/c1-10-7-13(12-6-5-11(22-3)8-14(12)23-4)20-16(17-10)18-15(19-20)9-21-2/h5-6,8,10,13H,7,9H2,1-4H3,(H,17,18,19)/t10-,13+/m0/s1
InChIKeyJLYGKSOIITZKIE-GXFFZTMASA-N
XLogP2.24
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5S,7S)-7-(4-chlorophenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136854091
(5S,7R)-7-(furan-2-yl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136854218
2-(methoxymethyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135634994
5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
CID 124890486
5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 2970019
7-(2,4-dimethoxyphenyl)-2,3-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136838062
(5R,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682881
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
trans-(1S,2R)-2-(2,4-dimethoxyphenyl)cyclopropan-1-amine
CID 39238725
2-ethyl-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136840120
2-amino-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120984568
5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3823657

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-7-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-7-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136854101) is (5S,7R)-7-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-7-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-7-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is COCc1nc2n(n1)[C@@H](c1ccc(OC)cc1OC)C[C@H](C)N2.
What is the InChIKey of (5S,7R)-7-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JLYGKSOIITZKIE-GXFFZTMASA-N. The full InChI is InChI=1S/C16H22N4O3/c1-10-7-13(12-6-5-11(22-3)8-14(12)23-4)20-16(17-10)18-15(19-20)9-21-2/h5-6,8,10,13H,7,9H2,1-4H3,(H,17,18,19)/t10-,13+/m0/s1.
What are the key properties of (5S,7R)-7-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7R)-7-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 318.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-7-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136854101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).