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

C17H21F2N3O — CID 135846095

IUPAC4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2F)nc(N(C)C(C)C)[nH]c1=O
InChIInChI=1S/C17H21F2N3O/c1-9(2)22(5)17-20-15(11(4)16(23)21-17)10(3)14-12(18)7-6-8-13(14)19/h6-10H,1-5H3,(H,20,21,23)
InChIKeyVQJKUVSKZOTZTB-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.35
Rot. Bonds4

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

4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 135846095) has the molecular formula C17H21F2N3O and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID135846095
Molecular FormulaC17H21F2N3O
Molecular Weight321.37 g/mol
Exact Mass321.17
IUPAC Name4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2F)nc(N(C)C(C)C)[nH]c1=O
InChIInChI=1S/C17H21F2N3O/c1-9(2)22(5)17-20-15(11(4)16(23)21-17)10(3)14-12(18)7-6-8-13(14)19/h6-10H,1-5H3,(H,20,21,23)
InChIKeyVQJKUVSKZOTZTB-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
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]-5-methyl-2-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one (CID 135846095) is 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one is Cc1c(C(C)c2c(F)cccc2F)nc(N(C)C(C)C)[nH]c1=O.
What is the InChIKey of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is VQJKUVSKZOTZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O/c1-9(2)22(5)17-20-15(11(4)16(23)21-17)10(3)14-12(18)7-6-8-13(14)19/h6-10H,1-5H3,(H,20,21,23).
What are the key properties of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 321.37 g/mol, XLogP of 3.35, 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]-5-methyl-2-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135846095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).