6-ethyl-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]imino-4aH-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione

C18H18F3N4O2+ — CID 167998551

IUPAC6-ethyl-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]imino-4aH-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
SMILESCCC1=C[NH+]=C2C(C(=O)N(C)C(=O)N2C)/C1=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O2/c1-4-10-9-22-15-13(16(26)25(3)17(27)24(15)2)14(10)23-12-7-5-6-11(8-12)18(19,20)21/h5-9,13H,4H2,1-3H3/p+1/b23-14+
InChIKeyCTXMYAKFLKATKZ-OEAKJJBVSA-O
MW379.36 g/mol
LogP1.70
Rot. Bonds2

About 6-ethyl-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]imino-4aH-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione

6-ethyl-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]imino-4aH-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione (PubChem CID 167998551) has the molecular formula C18H18F3N4O2+ and a molecular weight of 379.36 g/mol. Its IUPAC name is 6-ethyl-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]imino-4aH-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione.

Molecular Properties

Compound Name6-ethyl-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]imino-4aH-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
PubChem CID167998551
Molecular FormulaC18H18F3N4O2+
Molecular Weight379.36 g/mol
Exact Mass379.14
IUPAC Name6-ethyl-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]imino-4aH-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
SMILESCCC1=C[NH+]=C2C(C(=O)N(C)C(=O)N2C)/C1=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O2/c1-4-10-9-22-15-13(16(26)25(3)17(27)24(15)2)14(10)23-12-7-5-6-11(8-12)18(19,20)21/h5-9,13H,4H2,1-3H3/p+1/b23-14+
InChIKeyCTXMYAKFLKATKZ-OEAKJJBVSA-O
XLogP1.70
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]imino-4aH-pyrido[2,3-d]pyrimidine-2,4-dione
CID 167998552
1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 1041520
1-(piperidin-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 3463607
1-[4-hydroxy-3-[(2-methylcyclopropyl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 143273663
(6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid
CID 700592
1-[(2,6-dimethylmorpholin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 17386938
1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 58686009
1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 135464293
ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 5203774
(9R)-9,11,11-trimethyl-3-[3-(trifluoromethyl)phenyl]imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 1494684
1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
CID 78482453
1-[4-hydroxy-3-[(2-methylaziridin-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 87894763

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]imino-4aH-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The IUPAC name of 6-ethyl-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]imino-4aH-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione (CID 167998551) is 6-ethyl-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]imino-4aH-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione.
What is the SMILES notation for 6-ethyl-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]imino-4aH-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The canonical SMILES for 6-ethyl-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]imino-4aH-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione is CCC1=C[NH+]=C2C(C(=O)N(C)C(=O)N2C)/C1=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-ethyl-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]imino-4aH-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
The InChIKey is CTXMYAKFLKATKZ-OEAKJJBVSA-O. The full InChI is InChI=1S/C18H17F3N4O2/c1-4-10-9-22-15-13(16(26)25(3)17(27)24(15)2)14(10)23-12-7-5-6-11(8-12)18(19,20)21/h5-9,13H,4H2,1-3H3/p+1/b23-14+.
What are the key properties of 6-ethyl-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]imino-4aH-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione?
6-ethyl-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]imino-4aH-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione has a molecular weight of 379.36 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]imino-4aH-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione is sourced from PubChem (CID 167998551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).