3-phenyl-2-(pyridin-2-ylmethoxy)-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C27H21F3N6O2 — CID 58506674

IUPAC3-phenyl-2-(pyridin-2-ylmethoxy)-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(nc(OCc3ccccn3)n1-c1ccccc1)CCN(c1nc3ccc(C(F)(F)F)cc3[nH]1)C2
InChIInChI=1S/C27H21F3N6O2/c28-27(29,30)17-9-10-22-23(14-17)33-25(32-22)35-13-11-21-20(15-35)24(37)36(19-7-2-1-3-8-19)26(34-21)38-16-18-6-4-5-12-31-18/h1-10,12,14H,11,13,15-16H2,(H,32,33)
InChIKeyZHZPPGOJRBHDFQ-UHFFFAOYSA-N
MW518.50 g/mol
LogP4.66
Rot. Bonds5

About 3-phenyl-2-(pyridin-2-ylmethoxy)-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

3-phenyl-2-(pyridin-2-ylmethoxy)-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 58506674) has the molecular formula C27H21F3N6O2 and a molecular weight of 518.50 g/mol. Its IUPAC name is 3-phenyl-2-(pyridin-2-ylmethoxy)-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-phenyl-2-(pyridin-2-ylmethoxy)-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID58506674
Molecular FormulaC27H21F3N6O2
Molecular Weight518.50 g/mol
Exact Mass518.17
IUPAC Name3-phenyl-2-(pyridin-2-ylmethoxy)-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(nc(OCc3ccccn3)n1-c1ccccc1)CCN(c1nc3ccc(C(F)(F)F)cc3[nH]1)C2
InChIInChI=1S/C27H21F3N6O2/c28-27(29,30)17-9-10-22-23(14-17)33-25(32-22)35-13-11-21-20(15-35)24(37)36(19-7-2-1-3-8-19)26(34-21)38-16-18-6-4-5-12-31-18/h1-10,12,14H,11,13,15-16H2,(H,32,33)
InChIKeyZHZPPGOJRBHDFQ-UHFFFAOYSA-N
XLogP4.66
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(pyridin-2-ylmethoxy)-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-phenyl-2-(pyridin-2-ylmethoxy)-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 58506674) is 3-phenyl-2-(pyridin-2-ylmethoxy)-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-phenyl-2-(pyridin-2-ylmethoxy)-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-phenyl-2-(pyridin-2-ylmethoxy)-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is O=c1c2c(nc(OCc3ccccn3)n1-c1ccccc1)CCN(c1nc3ccc(C(F)(F)F)cc3[nH]1)C2.
What is the InChIKey of 3-phenyl-2-(pyridin-2-ylmethoxy)-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZHZPPGOJRBHDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O2/c28-27(29,30)17-9-10-22-23(14-17)33-25(32-22)35-13-11-21-20(15-35)24(37)36(19-7-2-1-3-8-19)26(34-21)38-16-18-6-4-5-12-31-18/h1-10,12,14H,11,13,15-16H2,(H,32,33).
What are the key properties of 3-phenyl-2-(pyridin-2-ylmethoxy)-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
3-phenyl-2-(pyridin-2-ylmethoxy)-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 518.50 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(pyridin-2-ylmethoxy)-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 58506674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).