[(5S,7R)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-methylphenyl)methanone

C27H26N4O3 — CID 41339930

IUPAC[(5S,7R)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-methylphenyl)methanone
SMILESCOc1ccc([C@H]2C[C@@H](c3ccc(OC)cc3)N(C(=O)c3cccc(C)c3)c3ncnn32)cc1
InChIInChI=1S/C27H26N4O3/c1-18-5-4-6-21(15-18)26(32)30-24(19-7-11-22(33-2)12-8-19)16-25(31-27(30)28-17-29-31)20-9-13-23(34-3)14-10-20/h4-15,17,24-25H,16H2,1-3H3/t24-,25+/m0/s1
InChIKeyRUCFHLMSFGCBSG-LOSJGSFVSA-N
MW454.53 g/mol
LogP4.98
Rot. Bonds5

About [(5S,7R)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-methylphenyl)methanone

[(5S,7R)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-methylphenyl)methanone (PubChem CID 41339930) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is [(5S,7R)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[(5S,7R)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-methylphenyl)methanone
PubChem CID41339930
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name[(5S,7R)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-methylphenyl)methanone
SMILESCOc1ccc([C@H]2C[C@@H](c3ccc(OC)cc3)N(C(=O)c3cccc(C)c3)c3ncnn32)cc1
InChIInChI=1S/C27H26N4O3/c1-18-5-4-6-21(15-18)26(32)30-24(19-7-11-22(33-2)12-8-19)16-25(31-27(30)28-17-29-31)20-9-13-23(34-3)14-10-20/h4-15,17,24-25H,16H2,1-3H3/t24-,25+/m0/s1
InChIKeyRUCFHLMSFGCBSG-LOSJGSFVSA-N
XLogP4.98
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(5S,7R)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-methylphenyl)methanone with MolForge

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Related Compounds

(3-methoxyphenyl)-[(5S,7R)-7-(4-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
CID 41002562
[(5S,7R)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-methylphenyl)methanone
CID 41339842
[(5R,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-methylphenyl)methanone
CID 41340016
1-[7-(4-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 6501219
1-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one
CID 7370489
1-[(5R,7S)-5-(4-methoxyphenyl)-7-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 7337694
cyclopropyl-[(5S,7S)-5-(4-methoxyphenyl)-7-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
CID 7337699
1-[(5S,7R)-5-(4-methoxyphenyl)-7-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 7337693
[(5R,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone
CID 41340028
(2-methoxyphenyl)-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
CID 41339854
1-[(5R,7R)-7-(4-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one
CID 7370463
1-[(5R,7S)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone
CID 7370550

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-methylphenyl)methanone?
The IUPAC name of [(5S,7R)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-methylphenyl)methanone (CID 41339930) is [(5S,7R)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [(5S,7R)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [(5S,7R)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-methylphenyl)methanone is COc1ccc([C@H]2C[C@@H](c3ccc(OC)cc3)N(C(=O)c3cccc(C)c3)c3ncnn32)cc1.
What is the InChIKey of [(5S,7R)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-methylphenyl)methanone?
The InChIKey is RUCFHLMSFGCBSG-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-18-5-4-6-21(15-18)26(32)30-24(19-7-11-22(33-2)12-8-19)16-25(31-27(30)28-17-29-31)20-9-13-23(34-3)14-10-20/h4-15,17,24-25H,16H2,1-3H3/t24-,25+/m0/s1.
What are the key properties of [(5S,7R)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-methylphenyl)methanone?
[(5S,7R)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-methylphenyl)methanone has a molecular weight of 454.53 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 41339930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).