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

C26H24N4O3 — CID 41339854

IUPAC(2-methoxyphenyl)-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESCOc1ccc([C@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)c2ccccc2OC)cc1
InChIInChI=1S/C26H24N4O3/c1-32-20-14-12-19(13-15-20)22-16-23(18-8-4-3-5-9-18)30-26(27-17-28-30)29(22)25(31)21-10-6-7-11-24(21)33-2/h3-15,17,22-23H,16H2,1-2H3/t22-,23+/m1/s1
InChIKeyKTFRDXULSCNXTI-PKTZIBPZSA-N
MW440.50 g/mol
LogP4.68
Rot. Bonds5

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

(2-methoxyphenyl)-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone (PubChem CID 41339854) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is (2-methoxyphenyl)-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
PubChem CID41339854
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name(2-methoxyphenyl)-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESCOc1ccc([C@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)c2ccccc2OC)cc1
InChIInChI=1S/C26H24N4O3/c1-32-20-14-12-19(13-15-20)22-16-23(18-8-4-3-5-9-18)30-26(27-17-28-30)29(22)25(31)21-10-6-7-11-24(21)33-2/h3-15,17,22-23H,16H2,1-2H3/t22-,23+/m1/s1
InChIKeyKTFRDXULSCNXTI-PKTZIBPZSA-N
XLogP4.68
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2-methoxyphenyl)-(5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)methanone
CID 45142675
1-[7-(4-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 6501219
[(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
(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
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
(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
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-[(5S,7R)-7-(4-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 7370457
cyclopropyl-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
CID 7370215
[(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
[(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone
CID 7370642
(4-methoxyphenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
CID 7337639

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone?
The IUPAC name of (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) is (2-methoxyphenyl)-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone.
What is the SMILES notation for (2-methoxyphenyl)-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone?
The canonical SMILES for (2-methoxyphenyl)-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone is COc1ccc([C@H]2C[C@@H](c3ccccc3)n3ncnc3N2C(=O)c2ccccc2OC)cc1.
What is the InChIKey of (2-methoxyphenyl)-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone?
The InChIKey is KTFRDXULSCNXTI-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-32-20-14-12-19(13-15-20)22-16-23(18-8-4-3-5-9-18)30-26(27-17-28-30)29(22)25(31)21-10-6-7-11-24(21)33-2/h3-15,17,22-23H,16H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of (2-methoxyphenyl)-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone?
(2-methoxyphenyl)-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone has a molecular weight of 440.50 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone is sourced from PubChem (CID 41339854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).