4-[1-(2,6-difluorophenyl)ethyl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one

C16H19F2N3O — CID 135454796

IUPAC4-[1-(2,6-difluorophenyl)ethyl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one
SMILESCCN(C)c1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
InChIInChI=1S/C16H19F2N3O/c1-5-21(4)16-19-14(10(3)15(22)20-16)9(2)13-11(17)7-6-8-12(13)18/h6-9H,5H2,1-4H3,(H,19,20,22)
InChIKeyHDOCGJCVEXCJAE-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.96
Rot. Bonds4

About 4-[1-(2,6-difluorophenyl)ethyl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one

4-[1-(2,6-difluorophenyl)ethyl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135454796) has the molecular formula C16H19F2N3O and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-[1-(2,6-difluorophenyl)ethyl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-difluorophenyl)ethyl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one
PubChem CID135454796
Molecular FormulaC16H19F2N3O
Molecular Weight307.34 g/mol
Exact Mass307.15
IUPAC Name4-[1-(2,6-difluorophenyl)ethyl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one
SMILESCCN(C)c1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
InChIInChI=1S/C16H19F2N3O/c1-5-21(4)16-19-14(10(3)15(22)20-16)9(2)13-11(17)7-6-8-12(13)18/h6-9H,5H2,1-4H3,(H,19,20,22)
InChIKeyHDOCGJCVEXCJAE-UHFFFAOYSA-N
XLogP2.96
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one (CID 135454796) is 4-[1-(2,6-difluorophenyl)ethyl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-difluorophenyl)ethyl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-difluorophenyl)ethyl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one is CCN(C)c1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1.
What is the InChIKey of 4-[1-(2,6-difluorophenyl)ethyl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is HDOCGJCVEXCJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O/c1-5-21(4)16-19-14(10(3)15(22)20-16)9(2)13-11(17)7-6-8-12(13)18/h6-9H,5H2,1-4H3,(H,19,20,22).
What are the key properties of 4-[1-(2,6-difluorophenyl)ethyl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one?
4-[1-(2,6-difluorophenyl)ethyl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 307.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-difluorophenyl)ethyl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135454796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).