1-[(1E,3E)-4-hydroxy-1-(methylideneamino)penta-1,3-dien-2-yl]-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one

C15H14F3N5O2 — CID 156541976

IUPAC1-[(1E,3E)-4-hydroxy-1-(methylideneamino)penta-1,3-dien-2-yl]-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=N/C=C(\C=C(/C)O)n1c(=O)nc(NC)c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C15H14F3N5O2/c1-8(24)6-9(7-19-2)23-13-10(12(20-3)22-14(23)25)4-5-11(21-13)15(16,17)18/h4-7,24H,2H2,1,3H3,(H,20,22,25)/b8-6+,9-7+
InChIKeyPHMUYLCRCWQXLM-CDJQDVQCSA-N
MW353.30 g/mol
LogP2.81
Rot. Bonds4

About 1-[(1E,3E)-4-hydroxy-1-(methylideneamino)penta-1,3-dien-2-yl]-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one

1-[(1E,3E)-4-hydroxy-1-(methylideneamino)penta-1,3-dien-2-yl]-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 156541976) has the molecular formula C15H14F3N5O2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 1-[(1E,3E)-4-hydroxy-1-(methylideneamino)penta-1,3-dien-2-yl]-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(1E,3E)-4-hydroxy-1-(methylideneamino)penta-1,3-dien-2-yl]-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID156541976
Molecular FormulaC15H14F3N5O2
Molecular Weight353.30 g/mol
Exact Mass353.11
IUPAC Name1-[(1E,3E)-4-hydroxy-1-(methylideneamino)penta-1,3-dien-2-yl]-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=N/C=C(\C=C(/C)O)n1c(=O)nc(NC)c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C15H14F3N5O2/c1-8(24)6-9(7-19-2)23-13-10(12(20-3)22-14(23)25)4-5-11(21-13)15(16,17)18/h4-7,24H,2H2,1,3H3,(H,20,22,25)/b8-6+,9-7+
InChIKeyPHMUYLCRCWQXLM-CDJQDVQCSA-N
XLogP2.81
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[(1E,3E)-4-hydroxy-1-(methylideneamino)penta-1,3-dien-2-yl]-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one with MolForge

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Related Compounds

1-(5-hydroxy-2-pyridinyl)-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
CID 156514056
1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
CID 156514235
(E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 70828247
1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 2782900
3-chloro-1-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine
CID 133058620
1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
CID 156541994
2,3-dimethyl-6-(trifluoromethyl)pyridine;propan-2-one
CID 143235788
1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
CID 148514727
3-acetyl-6-ethenyl-5-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyridazin-4-one
CID 177048037
2-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde
CID 28875322
4-(methylamino)-3-nitro-1-pyridin-3-yl-7-(trifluoromethyl)-1,8-naphthyridin-2-one
CID 175490444
1-[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]ethanone
CID 24734928

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-4-hydroxy-1-(methylideneamino)penta-1,3-dien-2-yl]-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-[(1E,3E)-4-hydroxy-1-(methylideneamino)penta-1,3-dien-2-yl]-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (CID 156541976) is 1-[(1E,3E)-4-hydroxy-1-(methylideneamino)penta-1,3-dien-2-yl]-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-[(1E,3E)-4-hydroxy-1-(methylideneamino)penta-1,3-dien-2-yl]-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-[(1E,3E)-4-hydroxy-1-(methylideneamino)penta-1,3-dien-2-yl]-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is C=N/C=C(\C=C(/C)O)n1c(=O)nc(NC)c2ccc(C(F)(F)F)nc21.
What is the InChIKey of 1-[(1E,3E)-4-hydroxy-1-(methylideneamino)penta-1,3-dien-2-yl]-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is PHMUYLCRCWQXLM-CDJQDVQCSA-N. The full InChI is InChI=1S/C15H14F3N5O2/c1-8(24)6-9(7-19-2)23-13-10(12(20-3)22-14(23)25)4-5-11(21-13)15(16,17)18/h4-7,24H,2H2,1,3H3,(H,20,22,25)/b8-6+,9-7+.
What are the key properties of 1-[(1E,3E)-4-hydroxy-1-(methylideneamino)penta-1,3-dien-2-yl]-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
1-[(1E,3E)-4-hydroxy-1-(methylideneamino)penta-1,3-dien-2-yl]-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 353.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-4-hydroxy-1-(methylideneamino)penta-1,3-dien-2-yl]-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 156541976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).