2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

C11H15F2N3O2 — CID 137012998

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCOCC(F)F)nc2c1CNCC2
InChIInChI=1S/C11H15F2N3O2/c12-9(13)6-18-4-2-10-15-8-1-3-14-5-7(8)11(17)16-10/h9,14H,1-6H2,(H,15,16,17)
InChIKeyOEQQVAYUMFOBRE-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.24
Rot. Bonds5

About 2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 137012998) has the molecular formula C11H15F2N3O2 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID137012998
Molecular FormulaC11H15F2N3O2
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCOCC(F)F)nc2c1CNCC2
InChIInChI=1S/C11H15F2N3O2/c12-9(13)6-18-4-2-10-15-8-1-3-14-5-7(8)11(17)16-10/h9,14H,1-6H2,(H,15,16,17)
InChIKeyOEQQVAYUMFOBRE-UHFFFAOYSA-N
XLogP0.24
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 136145843
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
2,4-dimethyl-5-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]-1H-pyrimidin-6-one
CID 136148420
5-ethyl-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842431
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136842440
4-ethyl-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842441
4-(2-aminoethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842529
4-(2-aminoethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842530
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136842551
2-[2-(2,2-Difluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136842552
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136842553

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one (CID 137012998) is 2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(CCOCC(F)F)nc2c1CNCC2.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OEQQVAYUMFOBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2/c12-9(13)6-18-4-2-10-15-8-1-3-14-5-7(8)11(17)16-10/h9,14H,1-6H2,(H,15,16,17).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 259.26 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 137012998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).