3-(4-fluorophenyl)-5,6-bis(methylamino)-2-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one

C17H20F4N4O — CID 71125518

IUPAC3-(4-fluorophenyl)-5,6-bis(methylamino)-2-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one
SMILESCNc1nc(CC(C)CC(F)(F)F)n(-c2ccc(F)cc2)c(=O)c1NC
InChIInChI=1S/C17H20F4N4O/c1-10(9-17(19,20)21)8-13-24-15(23-3)14(22-2)16(26)25(13)12-6-4-11(18)5-7-12/h4-7,10,22-23H,8-9H2,1-3H3
InChIKeySOHMTPXVVOQCHT-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.59
Rot. Bonds6

About 3-(4-fluorophenyl)-5,6-bis(methylamino)-2-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one

3-(4-fluorophenyl)-5,6-bis(methylamino)-2-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one (PubChem CID 71125518) has the molecular formula C17H20F4N4O and a molecular weight of 372.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5,6-bis(methylamino)-2-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5,6-bis(methylamino)-2-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one
PubChem CID71125518
Molecular FormulaC17H20F4N4O
Molecular Weight372.37 g/mol
Exact Mass372.16
IUPAC Name3-(4-fluorophenyl)-5,6-bis(methylamino)-2-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one
SMILESCNc1nc(CC(C)CC(F)(F)F)n(-c2ccc(F)cc2)c(=O)c1NC
InChIInChI=1S/C17H20F4N4O/c1-10(9-17(19,20)21)8-13-24-15(23-3)14(22-2)16(26)25(13)12-6-4-11(18)5-7-12/h4-7,10,22-23H,8-9H2,1-3H3
InChIKeySOHMTPXVVOQCHT-UHFFFAOYSA-N
XLogP3.59
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5,6-bis(methylamino)-2-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-5,6-bis(methylamino)-2-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one (CID 71125518) is 3-(4-fluorophenyl)-5,6-bis(methylamino)-2-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-5,6-bis(methylamino)-2-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-5,6-bis(methylamino)-2-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one is CNc1nc(CC(C)CC(F)(F)F)n(-c2ccc(F)cc2)c(=O)c1NC.
What is the InChIKey of 3-(4-fluorophenyl)-5,6-bis(methylamino)-2-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one?
The InChIKey is SOHMTPXVVOQCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N4O/c1-10(9-17(19,20)21)8-13-24-15(23-3)14(22-2)16(26)25(13)12-6-4-11(18)5-7-12/h4-7,10,22-23H,8-9H2,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-5,6-bis(methylamino)-2-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one?
3-(4-fluorophenyl)-5,6-bis(methylamino)-2-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one has a molecular weight of 372.37 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5,6-bis(methylamino)-2-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one is sourced from PubChem (CID 71125518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).