6-(3-phenylprop-2-ynyl)-3-[(3,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C23H18F3N3O — CID 22509055

IUPAC6-(3-phenylprop-2-ynyl)-3-[(3,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1Cc1cc(F)c(F)c(F)c1)CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C23H18F3N3O/c24-19-11-17(12-20(25)22(19)26)13-29-15-27-21-8-10-28(14-18(21)23(29)30)9-4-7-16-5-2-1-3-6-16/h1-3,5-6,11-12,15H,8-10,13-14H2
InChIKeyJSFZDCIEOUJIIS-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.12
Rot. Bonds3

About 6-(3-phenylprop-2-ynyl)-3-[(3,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

6-(3-phenylprop-2-ynyl)-3-[(3,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 22509055) has the molecular formula C23H18F3N3O and a molecular weight of 409.41 g/mol. Its IUPAC name is 6-(3-phenylprop-2-ynyl)-3-[(3,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-phenylprop-2-ynyl)-3-[(3,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID22509055
Molecular FormulaC23H18F3N3O
Molecular Weight409.41 g/mol
Exact Mass409.14
IUPAC Name6-(3-phenylprop-2-ynyl)-3-[(3,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1Cc1cc(F)c(F)c(F)c1)CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C23H18F3N3O/c24-19-11-17(12-20(25)22(19)26)13-29-15-27-21-8-10-28(14-18(21)23(29)30)9-4-7-16-5-2-1-3-6-16/h1-3,5-6,11-12,15H,8-10,13-14H2
InChIKeyJSFZDCIEOUJIIS-UHFFFAOYSA-N
XLogP3.12
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-phenylprop-2-ynyl)-3-[(3,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(3-phenylprop-2-ynyl)-3-[(3,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 22509055) is 6-(3-phenylprop-2-ynyl)-3-[(3,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3-phenylprop-2-ynyl)-3-[(3,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(3-phenylprop-2-ynyl)-3-[(3,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is O=c1c2c(ncn1Cc1cc(F)c(F)c(F)c1)CCN(CC#Cc1ccccc1)C2.
What is the InChIKey of 6-(3-phenylprop-2-ynyl)-3-[(3,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JSFZDCIEOUJIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O/c24-19-11-17(12-20(25)22(19)26)13-29-15-27-21-8-10-28(14-18(21)23(29)30)9-4-7-16-5-2-1-3-6-16/h1-3,5-6,11-12,15H,8-10,13-14H2.
What are the key properties of 6-(3-phenylprop-2-ynyl)-3-[(3,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
6-(3-phenylprop-2-ynyl)-3-[(3,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 409.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-phenylprop-2-ynyl)-3-[(3,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 22509055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).