(7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C21H22N4O4 — CID 135726061

IUPAC(7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc([C@@H]2C=C(c3ccc(OC)c(OC)c3)Nc3ncnn32)c(OC)c1
InChIInChI=1S/C21H22N4O4/c1-26-14-6-7-15(19(10-14)28-3)17-11-16(24-21-22-12-23-25(17)21)13-5-8-18(27-2)20(9-13)29-4/h5-12,17H,1-4H3,(H,22,23,24)/t17-/m0/s1
InChIKeyNGICMCNYWSKLTL-KRWDZBQOSA-N
MW394.43 g/mol
LogP3.37
Rot. Bonds6

About (7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 135726061) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID135726061
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc([C@@H]2C=C(c3ccc(OC)c(OC)c3)Nc3ncnn32)c(OC)c1
InChIInChI=1S/C21H22N4O4/c1-26-14-6-7-15(19(10-14)28-3)17-11-16(24-21-22-12-23-25(17)21)13-5-8-18(27-2)20(9-13)29-4/h5-12,17H,1-4H3,(H,22,23,24)/t17-/m0/s1
InChIKeyNGICMCNYWSKLTL-KRWDZBQOSA-N
XLogP3.37
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5111382
7-(2-methoxyphenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2950829
(7S)-7-(3-methoxyphenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 951030
5-(3-methoxyphenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3761227
(7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736359
3-[(7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
CID 136899122
(7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931135
(7R)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931136
(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736624
5-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2921198
7-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3319133
(7S)-7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708814

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 135726061) is (7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc([C@@H]2C=C(c3ccc(OC)c(OC)c3)Nc3ncnn32)c(OC)c1.
What is the InChIKey of (7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is NGICMCNYWSKLTL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-26-14-6-7-15(19(10-14)28-3)17-11-16(24-21-22-12-23-25(17)21)13-5-8-18(27-2)20(9-13)29-4/h5-12,17H,1-4H3,(H,22,23,24)/t17-/m0/s1.
What are the key properties of (7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 394.43 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135726061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).