(7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C21H22N4O3 — CID 136736359

IUPAC(7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc([C@H]2C=C(c3ccc(C)cc3)Nc3ncnn32)c(OC)c1OC
InChIInChI=1S/C21H22N4O3/c1-13-5-7-14(8-6-13)16-11-17(25-21(24-16)22-12-23-25)15-9-10-18(26-2)20(28-4)19(15)27-3/h5-12,17H,1-4H3,(H,22,23,24)/t17-/m1/s1
InChIKeyHJTHEBCNJAWKLY-QGZVFWFLSA-N
MW378.43 g/mol
LogP3.67
Rot. Bonds5

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

(7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136736359) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136736359
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc([C@H]2C=C(c3ccc(C)cc3)Nc3ncnn32)c(OC)c1OC
InChIInChI=1S/C21H22N4O3/c1-13-5-7-14(8-6-13)16-11-17(25-21(24-16)22-12-23-25)15-9-10-18(26-2)20(28-4)19(15)27-3/h5-12,17H,1-4H3,(H,22,23,24)/t17-/m1/s1
InChIKeyHJTHEBCNJAWKLY-QGZVFWFLSA-N
XLogP3.67
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(7R)-7-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852361
(7R)-7-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136879912
(7R)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931136
(7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931135
7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3335867
5-(4-methoxyphenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3382403
(7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135726061
(7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736430
7-(3-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5131308
(7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1109719
(7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2537759
(7R)-5-(4-methoxyphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136736295

Frequently Asked Questions

What is the IUPAC name of (7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136736359) is (7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc([C@H]2C=C(c3ccc(C)cc3)Nc3ncnn32)c(OC)c1OC.
What is the InChIKey of (7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is HJTHEBCNJAWKLY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-5-7-14(8-6-13)16-11-17(25-21(24-16)22-12-23-25)15-9-10-18(26-2)20(28-4)19(15)27-3/h5-12,17H,1-4H3,(H,22,23,24)/t17-/m1/s1.
What are the key properties of (7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 378.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136736359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).