2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one

C12H18F3N3O — CID 136786637

IUPAC2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one
SMILESCc1nc(C)c(C(C)NC(C)CC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C12H18F3N3O/c1-6(5-12(13,14)15)16-7(2)10-8(3)17-9(4)18-11(10)19/h6-7,16H,5H2,1-4H3,(H,17,18,19)
InChIKeyJIPHJKNRYQSRRG-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.38
Rot. Bonds4

About 2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one

2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one (PubChem CID 136786637) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one
PubChem CID136786637
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one
SMILESCc1nc(C)c(C(C)NC(C)CC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C12H18F3N3O/c1-6(5-12(13,14)15)16-7(2)10-8(3)17-9(4)18-11(10)19/h6-7,16H,5H2,1-4H3,(H,17,18,19)
InChIKeyJIPHJKNRYQSRRG-UHFFFAOYSA-N
XLogP2.38
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one (CID 136786637) is 2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one is Cc1nc(C)c(C(C)NC(C)CC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one?
The InChIKey is JIPHJKNRYQSRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-6(5-12(13,14)15)16-7(2)10-8(3)17-9(4)18-11(10)19/h6-7,16H,5H2,1-4H3,(H,17,18,19).
What are the key properties of 2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one?
2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one has a molecular weight of 277.29 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136786637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).