6-tert-butyl-3-[(2,6-difluorophenyl)methyl]pyrimidin-4-one

C15H16F2N2O — CID 126810734

IUPAC6-tert-butyl-3-[(2,6-difluorophenyl)methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(Cc2c(F)cccc2F)cn1
InChIInChI=1S/C15H16F2N2O/c1-15(2,3)13-7-14(20)19(9-18-13)8-10-11(16)5-4-6-12(10)17/h4-7,9H,8H2,1-3H3
InChIKeyODGWUUAHPRIRDV-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.87
Rot. Bonds2

About 6-tert-butyl-3-[(2,6-difluorophenyl)methyl]pyrimidin-4-one

6-tert-butyl-3-[(2,6-difluorophenyl)methyl]pyrimidin-4-one (PubChem CID 126810734) has the molecular formula C15H16F2N2O and a molecular weight of 278.30 g/mol. Its IUPAC name is 6-tert-butyl-3-[(2,6-difluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-3-[(2,6-difluorophenyl)methyl]pyrimidin-4-one
PubChem CID126810734
Molecular FormulaC15H16F2N2O
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name6-tert-butyl-3-[(2,6-difluorophenyl)methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(Cc2c(F)cccc2F)cn1
InChIInChI=1S/C15H16F2N2O/c1-15(2,3)13-7-14(20)19(9-18-13)8-10-11(16)5-4-6-12(10)17/h4-7,9H,8H2,1-3H3
InChIKeyODGWUUAHPRIRDV-UHFFFAOYSA-N
XLogP2.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[(2,6-difluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 6-tert-butyl-3-[(2,6-difluorophenyl)methyl]pyrimidin-4-one (CID 126810734) is 6-tert-butyl-3-[(2,6-difluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-3-[(2,6-difluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-3-[(2,6-difluorophenyl)methyl]pyrimidin-4-one is CC(C)(C)c1cc(=O)n(Cc2c(F)cccc2F)cn1.
What is the InChIKey of 6-tert-butyl-3-[(2,6-difluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is ODGWUUAHPRIRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O/c1-15(2,3)13-7-14(20)19(9-18-13)8-10-11(16)5-4-6-12(10)17/h4-7,9H,8H2,1-3H3.
What are the key properties of 6-tert-butyl-3-[(2,6-difluorophenyl)methyl]pyrimidin-4-one?
6-tert-butyl-3-[(2,6-difluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 278.30 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[(2,6-difluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 126810734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).