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

C10H13F2N3O2 — CID 136627267

IUPAC2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCC(F)F)nc2c1COCC2
InChIInChI=1S/C10H13F2N3O2/c11-8(12)3-13-4-9-14-7-1-2-17-5-6(7)10(16)15-9/h8,13H,1-5H2,(H,14,15,16)
InChIKeyVHQXSZBMMHAMPG-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.20
Rot. Bonds4

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

2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136627267) has the molecular formula C10H13F2N3O2 and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136627267
Molecular FormulaC10H13F2N3O2
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Name2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCC(F)F)nc2c1COCC2
InChIInChI=1S/C10H13F2N3O2/c11-8(12)3-13-4-9-14-7-1-2-17-5-6(7)10(16)15-9/h8,13H,1-5H2,(H,14,15,16)
InChIKeyVHQXSZBMMHAMPG-UHFFFAOYSA-N
XLogP0.20
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2,2-difluoroethylamino)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-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136627267) is 2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(CNCC(F)F)nc2c1COCC2.
What is the InChIKey of 2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is VHQXSZBMMHAMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2/c11-8(12)3-13-4-9-14-7-1-2-17-5-6(7)10(16)15-9/h8,13H,1-5H2,(H,14,15,16).
What are the key properties of 2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 245.23 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136627267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).