1-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]methyl]phenyl]-3-methylbutan-1-one

C17H20FN3O — CID 59151754

IUPAC1-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]methyl]phenyl]-3-methylbutan-1-one
SMILESCNc1ncc(F)c(Cc2ccccc2C(=O)CC(C)C)n1
InChIInChI=1S/C17H20FN3O/c1-11(2)8-16(22)13-7-5-4-6-12(13)9-15-14(18)10-20-17(19-3)21-15/h4-7,10-11H,8-9H2,1-3H3,(H,19,20,21)
InChIKeyKAZTWGHGSXVPAX-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.48
Rot. Bonds6

About 1-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]methyl]phenyl]-3-methylbutan-1-one

1-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]methyl]phenyl]-3-methylbutan-1-one (PubChem CID 59151754) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]methyl]phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]methyl]phenyl]-3-methylbutan-1-one
PubChem CID59151754
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name1-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]methyl]phenyl]-3-methylbutan-1-one
SMILESCNc1ncc(F)c(Cc2ccccc2C(=O)CC(C)C)n1
InChIInChI=1S/C17H20FN3O/c1-11(2)8-16(22)13-7-5-4-6-12(13)9-15-14(18)10-20-17(19-3)21-15/h4-7,10-11H,8-9H2,1-3H3,(H,19,20,21)
InChIKeyKAZTWGHGSXVPAX-UHFFFAOYSA-N
XLogP3.48
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]methyl]phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]methyl]phenyl]-3-methylbutan-1-one (CID 59151754) is 1-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]methyl]phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]methyl]phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]methyl]phenyl]-3-methylbutan-1-one is CNc1ncc(F)c(Cc2ccccc2C(=O)CC(C)C)n1.
What is the InChIKey of 1-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]methyl]phenyl]-3-methylbutan-1-one?
The InChIKey is KAZTWGHGSXVPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-11(2)8-16(22)13-7-5-4-6-12(13)9-15-14(18)10-20-17(19-3)21-15/h4-7,10-11H,8-9H2,1-3H3,(H,19,20,21).
What are the key properties of 1-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]methyl]phenyl]-3-methylbutan-1-one?
1-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]methyl]phenyl]-3-methylbutan-1-one has a molecular weight of 301.37 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]methyl]phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 59151754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).