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

C10H14ClF2N3O2 — CID 136935456

IUPAC2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(CNCC(F)F)nc2c1COCC2
InChIInChI=1S/C10H13F2N3O2.ClH/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);1H
InChIKeyKIYSZRGLGDZBDY-UHFFFAOYSA-N
MW281.69 g/mol
LogP0.62
Rot. Bonds4

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

2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;hydrochloride (PubChem CID 136935456) has the molecular formula C10H14ClF2N3O2 and a molecular weight of 281.69 g/mol. Its IUPAC name is 2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;hydrochloride
PubChem CID136935456
Molecular FormulaC10H14ClF2N3O2
Molecular Weight281.69 g/mol
Exact Mass281.07
IUPAC Name2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(CNCC(F)F)nc2c1COCC2
InChIInChI=1S/C10H13F2N3O2.ClH/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);1H
InChIKeyKIYSZRGLGDZBDY-UHFFFAOYSA-N
XLogP0.62
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 50.62
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;hydrochloride with MolForge

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Related Compounds

2-((2-fluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627235
2-((2,2-difluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627267
2-((2,2,2-trifluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627274
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696151
2-(2,2,2-Trifluoroethoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696208
2-(2,2,3,3-Tetrafluoropropoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696284
2-(2,2,2-Trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696335
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136842553
2-(3,3,3-Trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982249
2-[2-(2,2-Difluoroethoxy)ethyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982269
2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137013000
2-Methyl-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 135741851

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;hydrochloride?
The IUPAC name of 2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;hydrochloride (CID 136935456) is 2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;hydrochloride is Cl.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;hydrochloride?
The InChIKey is KIYSZRGLGDZBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2.ClH/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);1H.
What are the key properties of 2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;hydrochloride?
2-[(2,2-difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;hydrochloride has a molecular weight of 281.69 g/mol, XLogP of 0.62, 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;hydrochloride is sourced from PubChem (CID 136935456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).