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

C17H21F2N3O — CID 135421241

IUPAC4-[2-(2,6-difluorophenyl)propan-2-yl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one
SMILESCCN(C)c1nc(C(C)(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
InChIInChI=1S/C17H21F2N3O/c1-6-22(5)16-20-14(10(2)15(23)21-16)17(3,4)13-11(18)8-7-9-12(13)19/h7-9H,6H2,1-5H3,(H,20,21,23)
InChIKeyDMMZZKDJEQSHGS-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.14
Rot. Bonds4

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

4-[2-(2,6-difluorophenyl)propan-2-yl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135421241) has the molecular formula C17H21F2N3O and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-[2-(2,6-difluorophenyl)propan-2-yl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(2,6-difluorophenyl)propan-2-yl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one
PubChem CID135421241
Molecular FormulaC17H21F2N3O
Molecular Weight321.37 g/mol
Exact Mass321.17
IUPAC Name4-[2-(2,6-difluorophenyl)propan-2-yl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one
SMILESCCN(C)c1nc(C(C)(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
InChIInChI=1S/C17H21F2N3O/c1-6-22(5)16-20-14(10(2)15(23)21-16)17(3,4)13-11(18)8-7-9-12(13)19/h7-9H,6H2,1-5H3,(H,20,21,23)
InChIKeyDMMZZKDJEQSHGS-UHFFFAOYSA-N
XLogP3.14
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-difluorophenyl)propan-2-yl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(2,6-difluorophenyl)propan-2-yl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one (CID 135421241) is 4-[2-(2,6-difluorophenyl)propan-2-yl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(2,6-difluorophenyl)propan-2-yl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(2,6-difluorophenyl)propan-2-yl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one is CCN(C)c1nc(C(C)(C)c2c(F)cccc2F)c(C)c(=O)[nH]1.
What is the InChIKey of 4-[2-(2,6-difluorophenyl)propan-2-yl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is DMMZZKDJEQSHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O/c1-6-22(5)16-20-14(10(2)15(23)21-16)17(3,4)13-11(18)8-7-9-12(13)19/h7-9H,6H2,1-5H3,(H,20,21,23).
What are the key properties of 4-[2-(2,6-difluorophenyl)propan-2-yl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one?
4-[2-(2,6-difluorophenyl)propan-2-yl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 321.37 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-difluorophenyl)propan-2-yl]-2-[ethyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135421241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).