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

C22H24N4O4 — CID 7370550

IUPAC1-[(5R,7S)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1c2ncnn2[C@H](c2ccc(OC)cc2)C[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H24N4O4/c1-28-13-21(27)25-19(15-4-8-17(29-2)9-5-15)12-20(26-22(25)23-14-24-26)16-6-10-18(30-3)11-7-16/h4-11,14,19-20H,12-13H2,1-3H3/t19-,20+/m1/s1
InChIKeyGBKCTHNWPHOXND-UXHICEINSA-N
MW408.46 g/mol
LogP3.01
Rot. Bonds6

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

1-[(5R,7S)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone (PubChem CID 7370550) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[(5R,7S)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(5R,7S)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone
PubChem CID7370550
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name1-[(5R,7S)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1c2ncnn2[C@H](c2ccc(OC)cc2)C[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H24N4O4/c1-28-13-21(27)25-19(15-4-8-17(29-2)9-5-15)12-20(26-22(25)23-14-24-26)16-6-10-18(30-3)11-7-16/h4-11,14,19-20H,12-13H2,1-3H3/t19-,20+/m1/s1
InChIKeyGBKCTHNWPHOXND-UXHICEINSA-N
XLogP3.01
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-(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,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
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-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
CID 7370361
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]pentan-1-one
CID 7370499
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
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,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
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-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one
CID 6501200

Frequently Asked Questions

What is the IUPAC name of 1-[(5R,7S)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone?
The IUPAC name of 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) is 1-[(5R,7S)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(5R,7S)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(5R,7S)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone is COCC(=O)N1c2ncnn2[C@H](c2ccc(OC)cc2)C[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of 1-[(5R,7S)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone?
The InChIKey is GBKCTHNWPHOXND-UXHICEINSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-28-13-21(27)25-19(15-4-8-17(29-2)9-5-15)12-20(26-22(25)23-14-24-26)16-6-10-18(30-3)11-7-16/h4-11,14,19-20H,12-13H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of 1-[(5R,7S)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone?
1-[(5R,7S)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone has a molecular weight of 408.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,7S)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone is sourced from PubChem (CID 7370550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).