[(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

C27H26N4O3 — CID 41340016

IUPAC[(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
SMILESCOc1ccc([C@H]2C[C@H](c3ccccc3OC)n3ncnc3N2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N4O3/c1-18-8-10-20(11-9-18)26(32)30-23(19-12-14-21(33-2)15-13-19)16-24(31-27(30)28-17-29-31)22-6-4-5-7-25(22)34-3/h4-15,17,23-24H,16H2,1-3H3/t23-,24-/m1/s1
InChIKeyYXVUUPKAHPAIPW-DNQXCXABSA-N
MW454.53 g/mol
LogP4.98
Rot. Bonds5

About [(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

[(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 (PubChem CID 41340016) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID41340016
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name[(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
SMILESCOc1ccc([C@H]2C[C@H](c3ccccc3OC)n3ncnc3N2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N4O3/c1-18-8-10-20(11-9-18)26(32)30-23(19-12-14-21(33-2)15-13-19)16-24(31-27(30)28-17-29-31)22-6-4-5-7-25(22)34-3/h4-15,17,23-24H,16H2,1-3H3/t23-,24-/m1/s1
InChIKeyYXVUUPKAHPAIPW-DNQXCXABSA-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 [(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 with MolForge

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Related Compounds

(4-methoxyphenyl)-[(5R,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
CID 41339951
[(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
[(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone
CID 7370642
1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 7370654
1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 6501279
1-[(5R,7R)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 7370659
2-methoxy-1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 7370670
[(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
1-[(5R,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
CID 7370735
1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
CID 7370678
(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-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one
CID 7370728

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc([C@H]2C[C@H](c3ccccc3OC)n3ncnc3N2C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(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?
The InChIKey is YXVUUPKAHPAIPW-DNQXCXABSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-18-8-10-20(11-9-18)26(32)30-23(19-12-14-21(33-2)15-13-19)16-24(31-27(30)28-17-29-31)22-6-4-5-7-25(22)34-3/h4-15,17,23-24H,16H2,1-3H3/t23-,24-/m1/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 41340016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).