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

C24H28N4O5 — CID 136899122

IUPAC3-[(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
SMILESCOc1ccc([C@@H]2C=C(c3ccc(OC)c(OC)c3)Nc3nc(CCCO)nn32)c(OC)c1
InChIInChI=1S/C24H28N4O5/c1-30-16-8-9-17(21(13-16)32-3)19-14-18(15-7-10-20(31-2)22(12-15)33-4)25-24-26-23(6-5-11-29)27-28(19)24/h7-10,12-14,19,29H,5-6,11H2,1-4H3,(H,25,26,27)/t19-/m0/s1
InChIKeyXNIOUASRVPTDGB-IBGZPJMESA-N
MW452.51 g/mol
LogP3.29
Rot. Bonds9

About 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

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 (PubChem CID 136899122) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID136899122
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name3-[(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
SMILESCOc1ccc([C@@H]2C=C(c3ccc(OC)c(OC)c3)Nc3nc(CCCO)nn32)c(OC)c1
InChIInChI=1S/C24H28N4O5/c1-30-16-8-9-17(21(13-16)32-3)19-14-18(15-7-10-20(31-2)22(12-15)33-4)25-24-26-23(6-5-11-29)27-28(19)24/h7-10,12-14,19,29H,5-6,11H2,1-4H3,(H,25,26,27)/t19-/m0/s1
InChIKeyXNIOUASRVPTDGB-IBGZPJMESA-N
XLogP3.29
TPSA99.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135726061
7-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4142633
7-(2,5-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5053660
3-[7-(4-methoxyphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
CID 3244704
7-(2,5-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3249951
7-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3319133
3-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
CID 4677173
5-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3383591
7-(2,5-dimethoxyphenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135594334
7-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5111382
3-[(7R)-5-(4-fluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
CID 135814179
(7S)-7-(2,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 675369

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@@H]2C=C(c3ccc(OC)c(OC)c3)Nc3nc(CCCO)nn32)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is XNIOUASRVPTDGB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N4O5/c1-30-16-8-9-17(21(13-16)32-3)19-14-18(15-7-10-20(31-2)22(12-15)33-4)25-24-26-23(6-5-11-29)27-28(19)24/h7-10,12-14,19,29H,5-6,11H2,1-4H3,(H,25,26,27)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.51 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136899122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).