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

C22H24N4O4 — CID 6501243

IUPAC1-[5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1c2ncnn2C(c2ccc(OC)cc2)CC1c1ccc(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
InChIKeyGBKCTHNWPHOXND-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.01
Rot. Bonds6

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

1-[5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone (PubChem CID 6501243) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[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-[5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone
PubChem CID6501243
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name1-[5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone
SMILESCOCC(=O)N1c2ncnn2C(c2ccc(OC)cc2)CC1c1ccc(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
InChIKeyGBKCTHNWPHOXND-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[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-[5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone (CID 6501243) is 1-[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-[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-[5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone is COCC(=O)N1c2ncnn2C(c2ccc(OC)cc2)CC1c1ccc(OC)cc1.
What is the InChIKey of 1-[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-UHFFFAOYSA-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.
What are the key properties of 1-[5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methoxyethanone?
1-[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-[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 6501243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).