2-[[(2,4-difluorophenyl)methylamino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C15H15F2N3O2 — CID 136612913

IUPAC2-[[(2,4-difluorophenyl)methylamino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCc2ccc(F)cc2F)nc2c1COCC2
InChIInChI=1S/C15H15F2N3O2/c16-10-2-1-9(12(17)5-10)6-18-7-14-19-13-3-4-22-8-11(13)15(21)20-14/h1-2,5,18H,3-4,6-8H2,(H,19,20,21)
InChIKeyQDQNTJKPZBZYBM-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.41
Rot. Bonds4

About 2-[[(2,4-difluorophenyl)methylamino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-[[(2,4-difluorophenyl)methylamino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136612913) has the molecular formula C15H15F2N3O2 and a molecular weight of 307.30 g/mol. Its IUPAC name is 2-[[(2,4-difluorophenyl)methylamino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2,4-difluorophenyl)methylamino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136612913
Molecular FormulaC15H15F2N3O2
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name2-[[(2,4-difluorophenyl)methylamino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCc2ccc(F)cc2F)nc2c1COCC2
InChIInChI=1S/C15H15F2N3O2/c16-10-2-1-9(12(17)5-10)6-18-7-14-19-13-3-4-22-8-11(13)15(21)20-14/h1-2,5,18H,3-4,6-8H2,(H,19,20,21)
InChIKeyQDQNTJKPZBZYBM-UHFFFAOYSA-N
XLogP1.41
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(2,4-difluorophenyl)methylamino]methyl]-3,5,7,8-tetrahydropyrano[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 2-[[(2,4-difluorophenyl)methylamino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(2,4-difluorophenyl)methylamino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136612913) is 2-[[(2,4-difluorophenyl)methylamino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2,4-difluorophenyl)methylamino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(2,4-difluorophenyl)methylamino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(CNCc2ccc(F)cc2F)nc2c1COCC2.
What is the InChIKey of 2-[[(2,4-difluorophenyl)methylamino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is QDQNTJKPZBZYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O2/c16-10-2-1-9(12(17)5-10)6-18-7-14-19-13-3-4-22-8-11(13)15(21)20-14/h1-2,5,18H,3-4,6-8H2,(H,19,20,21).
What are the key properties of 2-[[(2,4-difluorophenyl)methylamino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-[[(2,4-difluorophenyl)methylamino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 307.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-difluorophenyl)methylamino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136612913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).