5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C9H10F3N3O — CID 169474177

IUPAC5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCNCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H10F3N3O/c1-13-4-2-3-6-7(9(10,11)12)14-5-15-8(6)16/h2-3,5,13H,4H2,1H3,(H,14,15,16)
InChIKeyOZGGCVSKZFOLTN-UHFFFAOYSA-N
MW233.19 g/mol
LogP1.02
Rot. Bonds3

About 5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 169474177) has the molecular formula C9H10F3N3O and a molecular weight of 233.19 g/mol. Its IUPAC name is 5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID169474177
Molecular FormulaC9H10F3N3O
Molecular Weight233.19 g/mol
Exact Mass233.08
IUPAC Name5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCNCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H10F3N3O/c1-13-4-2-3-6-7(9(10,11)12)14-5-15-8(6)16/h2-3,5,13H,4H2,1H3,(H,14,15,16)
InChIKeyOZGGCVSKZFOLTN-UHFFFAOYSA-N
XLogP1.02
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 169474177) is 5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is CNCC=Cc1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is OZGGCVSKZFOLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O/c1-13-4-2-3-6-7(9(10,11)12)14-5-15-8(6)16/h2-3,5,13H,4H2,1H3,(H,14,15,16).
What are the key properties of 5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 233.19 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 169474177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).