(3E)-1,1,1-trifluoro-3-(7-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one

C12H9F3N2O — CID 10753413

IUPAC(3E)-1,1,1-trifluoro-3-(7-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one
SMILESCC1=CN2C=C/C(=C\C(=O)C(F)(F)F)N=C2C=C1
InChIInChI=1S/C12H9F3N2O/c1-8-2-3-11-16-9(4-5-17(11)7-8)6-10(18)12(13,14)15/h2-7H,1H3/b9-6+
InChIKeyCTBMUOUXEMTSHK-RMKNXTFCSA-N
MW254.21 g/mol
LogP2.70
Rot. Bonds1

About (3E)-1,1,1-trifluoro-3-(7-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one

(3E)-1,1,1-trifluoro-3-(7-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one (PubChem CID 10753413) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is (3E)-1,1,1-trifluoro-3-(7-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3E)-1,1,1-trifluoro-3-(7-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one
PubChem CID10753413
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name(3E)-1,1,1-trifluoro-3-(7-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one
SMILESCC1=CN2C=C/C(=C\C(=O)C(F)(F)F)N=C2C=C1
InChIInChI=1S/C12H9F3N2O/c1-8-2-3-11-16-9(4-5-17(11)7-8)6-10(18)12(13,14)15/h2-7H,1H3/b9-6+
InChIKeyCTBMUOUXEMTSHK-RMKNXTFCSA-N
XLogP2.70
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.70
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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Related Compounds

7-Methyl-8-(trifluoromethyl)pyrido[1,2-c]pyrimidin-6-one
CID 59284032
7-Methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 83401966
2,3-Difluoroquinazolin-7-one
CID 88113851
8-Propan-2-yl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 156409490
8-Ethyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 156409659
8-Propan-2-yl-2-(1,1,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-4-one
CID 156440401
8-Propan-2-yl-2-(2,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-4-one
CID 156440402
8-Propan-2-yl-2-(1,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-4-one
CID 156440404
8-Acetyl-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 156454919
2-Ethyl-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 172560986
3-(Difluoromethyl)-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 172560987
2,7-Dimethyl-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 172561001

Frequently Asked Questions

What is the IUPAC name of (3E)-1,1,1-trifluoro-3-(7-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one?
The IUPAC name of (3E)-1,1,1-trifluoro-3-(7-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one (CID 10753413) is (3E)-1,1,1-trifluoro-3-(7-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one.
What is the SMILES notation for (3E)-1,1,1-trifluoro-3-(7-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one?
The canonical SMILES for (3E)-1,1,1-trifluoro-3-(7-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one is CC1=CN2C=C/C(=C\C(=O)C(F)(F)F)N=C2C=C1.
What is the InChIKey of (3E)-1,1,1-trifluoro-3-(7-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one?
The InChIKey is CTBMUOUXEMTSHK-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H9F3N2O/c1-8-2-3-11-16-9(4-5-17(11)7-8)6-10(18)12(13,14)15/h2-7H,1H3/b9-6+.
What are the key properties of (3E)-1,1,1-trifluoro-3-(7-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one?
(3E)-1,1,1-trifluoro-3-(7-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one has a molecular weight of 254.21 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1,1,1-trifluoro-3-(7-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one is sourced from PubChem (CID 10753413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).