1-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one

C24H28N4O2 — CID 7370499

IUPAC1-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one
SMILESCCCCC(=O)N1c2ncnn2[C@@H](c2ccc(OC)cc2)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C24H28N4O2/c1-4-5-6-23(29)27-21(18-9-7-17(2)8-10-18)15-22(28-24(27)25-16-26-28)19-11-13-20(30-3)14-12-19/h7-14,16,21-22H,4-6,15H2,1-3H3/t21-,22-/m1/s1
InChIKeyISPUYZJONSSFCV-FGZHOGPDSA-N
MW404.51 g/mol
LogP4.85
Rot. Bonds6

About 1-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one

1-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one (PubChem CID 7370499) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one
PubChem CID7370499
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name1-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one
SMILESCCCCC(=O)N1c2ncnn2[C@@H](c2ccc(OC)cc2)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C24H28N4O2/c1-4-5-6-23(29)27-21(18-9-7-17(2)8-10-18)15-22(28-24(27)25-16-26-28)19-11-13-20(30-3)14-12-19/h7-14,16,21-22H,4-6,15H2,1-3H3/t21-,22-/m1/s1
InChIKeyISPUYZJONSSFCV-FGZHOGPDSA-N
XLogP4.85
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
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
1-[(5S,7S)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one
CID 7369326
1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
CID 7370271
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
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-[5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone
CID 6501243
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
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-[7-(4-fluorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
CID 6501192
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
[(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

Frequently Asked Questions

What is the IUPAC name of 1-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one?
The IUPAC name of 1-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one (CID 7370499) is 1-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one.
What is the SMILES notation for 1-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one?
The canonical SMILES for 1-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one is CCCCC(=O)N1c2ncnn2[C@@H](c2ccc(OC)cc2)C[C@@H]1c1ccc(C)cc1.
What is the InChIKey of 1-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one?
The InChIKey is ISPUYZJONSSFCV-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-4-5-6-23(29)27-21(18-9-7-17(2)8-10-18)15-22(28-24(27)25-16-26-28)19-11-13-20(30-3)14-12-19/h7-14,16,21-22H,4-6,15H2,1-3H3/t21-,22-/m1/s1.
What are the key properties of 1-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one?
1-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one has a molecular weight of 404.51 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one is sourced from PubChem (CID 7370499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).