(3E)-3-(6,8-dimethylpyrido[1,2-a]pyrimidin-2-ylidene)-1,1,1-trifluoropropan-2-one

C13H11F3N2O — CID 10516023

IUPAC(3E)-3-(6,8-dimethylpyrido[1,2-a]pyrimidin-2-ylidene)-1,1,1-trifluoropropan-2-one
SMILESCC1=CC2=N/C(=C/C(=O)C(F)(F)F)C=CN2C(C)=C1
InChIInChI=1S/C13H11F3N2O/c1-8-5-9(2)18-4-3-10(17-12(18)6-8)7-11(19)13(14,15)16/h3-7H,1-2H3/b10-7+
InChIKeyICWYBSJGBIWUPQ-JXMROGBWSA-N
MW268.24 g/mol
LogP3.09
Rot. Bonds1

About (3E)-3-(6,8-dimethylpyrido[1,2-a]pyrimidin-2-ylidene)-1,1,1-trifluoropropan-2-one

(3E)-3-(6,8-dimethylpyrido[1,2-a]pyrimidin-2-ylidene)-1,1,1-trifluoropropan-2-one (PubChem CID 10516023) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is (3E)-3-(6,8-dimethylpyrido[1,2-a]pyrimidin-2-ylidene)-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name(3E)-3-(6,8-dimethylpyrido[1,2-a]pyrimidin-2-ylidene)-1,1,1-trifluoropropan-2-one
PubChem CID10516023
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC Name(3E)-3-(6,8-dimethylpyrido[1,2-a]pyrimidin-2-ylidene)-1,1,1-trifluoropropan-2-one
SMILESCC1=CC2=N/C(=C/C(=O)C(F)(F)F)C=CN2C(C)=C1
InChIInChI=1S/C13H11F3N2O/c1-8-5-9(2)18-4-3-10(17-12(18)6-8)7-11(19)13(14,15)16/h3-7H,1-2H3/b10-7+
InChIKeyICWYBSJGBIWUPQ-JXMROGBWSA-N
XLogP3.09
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(6,8-dimethylpyrido[1,2-a]pyrimidin-2-ylidene)-1,1,1-trifluoropropan-2-one?
The IUPAC name of (3E)-3-(6,8-dimethylpyrido[1,2-a]pyrimidin-2-ylidene)-1,1,1-trifluoropropan-2-one (CID 10516023) is (3E)-3-(6,8-dimethylpyrido[1,2-a]pyrimidin-2-ylidene)-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for (3E)-3-(6,8-dimethylpyrido[1,2-a]pyrimidin-2-ylidene)-1,1,1-trifluoropropan-2-one?
The canonical SMILES for (3E)-3-(6,8-dimethylpyrido[1,2-a]pyrimidin-2-ylidene)-1,1,1-trifluoropropan-2-one is CC1=CC2=N/C(=C/C(=O)C(F)(F)F)C=CN2C(C)=C1.
What is the InChIKey of (3E)-3-(6,8-dimethylpyrido[1,2-a]pyrimidin-2-ylidene)-1,1,1-trifluoropropan-2-one?
The InChIKey is ICWYBSJGBIWUPQ-JXMROGBWSA-N. The full InChI is InChI=1S/C13H11F3N2O/c1-8-5-9(2)18-4-3-10(17-12(18)6-8)7-11(19)13(14,15)16/h3-7H,1-2H3/b10-7+.
What are the key properties of (3E)-3-(6,8-dimethylpyrido[1,2-a]pyrimidin-2-ylidene)-1,1,1-trifluoropropan-2-one?
(3E)-3-(6,8-dimethylpyrido[1,2-a]pyrimidin-2-ylidene)-1,1,1-trifluoropropan-2-one has a molecular weight of 268.24 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(6,8-dimethylpyrido[1,2-a]pyrimidin-2-ylidene)-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 10516023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).