6-[(5-iodofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C19H15F3IN3O2 — CID 135862426

IUPAC6-[(5-iodofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccc(I)o1)CC2
InChIInChI=1S/C19H15F3IN3O2/c20-19(21,22)12-3-1-11(2-4-12)17-24-15-7-8-26(10-14(15)18(27)25-17)9-13-5-6-16(23)28-13/h1-6H,7-10H2,(H,24,25,27)
InChIKeyNMVKBRLMTKBIRS-UHFFFAOYSA-N
MW501.25 g/mol
LogP4.21
Rot. Bonds3

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

6-[(5-iodofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862426) has the molecular formula C19H15F3IN3O2 and a molecular weight of 501.25 g/mol. Its IUPAC name is 6-[(5-iodofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-iodofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135862426
Molecular FormulaC19H15F3IN3O2
Molecular Weight501.25 g/mol
Exact Mass501.02
IUPAC Name6-[(5-iodofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccc(I)o1)CC2
InChIInChI=1S/C19H15F3IN3O2/c20-19(21,22)12-3-1-11(2-4-12)17-24-15-7-8-26(10-14(15)18(27)25-17)9-13-5-6-16(23)28-13/h1-6H,7-10H2,(H,24,25,27)
InChIKeyNMVKBRLMTKBIRS-UHFFFAOYSA-N
XLogP4.21
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.25
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(5-iodofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(5-iodofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(5-iodofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862426) is 6-[(5-iodofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(5-iodofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(5-iodofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccc(I)o1)CC2.
What is the InChIKey of 6-[(5-iodofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NMVKBRLMTKBIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3IN3O2/c20-19(21,22)12-3-1-11(2-4-12)17-24-15-7-8-26(10-14(15)18(27)25-17)9-13-5-6-16(23)28-13/h1-6H,7-10H2,(H,24,25,27).
What are the key properties of 6-[(5-iodofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(5-iodofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 501.25 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-iodofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).