2-(furan-2-yl)-7-[(2,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C18H14F3N3O2 — CID 135863495

IUPAC2-(furan-2-yl)-7-[(2,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccco2)nc2c1CCN(Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C18H14F3N3O2/c19-12-7-14(21)13(20)6-10(12)8-24-4-3-11-15(9-24)22-17(23-18(11)25)16-2-1-5-26-16/h1-2,5-7H,3-4,8-9H2,(H,22,23,25)
InChIKeyUPDRGTOUKPNUAF-UHFFFAOYSA-N
MW361.32 g/mol
LogP3.01
Rot. Bonds3

About 2-(furan-2-yl)-7-[(2,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-(furan-2-yl)-7-[(2,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863495) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 2-(furan-2-yl)-7-[(2,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(furan-2-yl)-7-[(2,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863495
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Name2-(furan-2-yl)-7-[(2,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccco2)nc2c1CCN(Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C18H14F3N3O2/c19-12-7-14(21)13(20)6-10(12)8-24-4-3-11-15(9-24)22-17(23-18(11)25)16-2-1-5-26-16/h1-2,5-7H,3-4,8-9H2,(H,22,23,25)
InChIKeyUPDRGTOUKPNUAF-UHFFFAOYSA-N
XLogP3.01
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-7-[(2,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(furan-2-yl)-7-[(2,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863495) is 2-(furan-2-yl)-7-[(2,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(furan-2-yl)-7-[(2,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(furan-2-yl)-7-[(2,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccco2)nc2c1CCN(Cc1cc(F)c(F)cc1F)C2.
What is the InChIKey of 2-(furan-2-yl)-7-[(2,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is UPDRGTOUKPNUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c19-12-7-14(21)13(20)6-10(12)8-24-4-3-11-15(9-24)22-17(23-18(11)25)16-2-1-5-26-16/h1-2,5-7H,3-4,8-9H2,(H,22,23,25).
What are the key properties of 2-(furan-2-yl)-7-[(2,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(furan-2-yl)-7-[(2,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 361.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-7-[(2,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).