2-[(4-chlorophenyl)methylamino]-8-[(2Z)-2-ethenyl-3-fluoropenta-2,4-dienyl]pyrido[2,3-d]pyrimidin-7-one

C21H18ClFN4O — CID 153366451

IUPAC2-[(4-chlorophenyl)methylamino]-8-[(2Z)-2-ethenyl-3-fluoropenta-2,4-dienyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=C/C(F)=C(\C=C)Cn1c(=O)ccc2cnc(NCc3ccc(Cl)cc3)nc21
InChIInChI=1S/C21H18ClFN4O/c1-3-15(18(23)4-2)13-27-19(28)10-7-16-12-25-21(26-20(16)27)24-11-14-5-8-17(22)9-6-14/h3-10,12H,1-2,11,13H2,(H,24,25,26)/b18-15-
InChIKeyXEJICGGCSLWWQU-SDXDJHTJSA-N
MW396.85 g/mol
LogP4.65
Rot. Bonds7

About 2-[(4-chlorophenyl)methylamino]-8-[(2Z)-2-ethenyl-3-fluoropenta-2,4-dienyl]pyrido[2,3-d]pyrimidin-7-one

2-[(4-chlorophenyl)methylamino]-8-[(2Z)-2-ethenyl-3-fluoropenta-2,4-dienyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 153366451) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-8-[(2Z)-2-ethenyl-3-fluoropenta-2,4-dienyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-8-[(2Z)-2-ethenyl-3-fluoropenta-2,4-dienyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID153366451
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC Name2-[(4-chlorophenyl)methylamino]-8-[(2Z)-2-ethenyl-3-fluoropenta-2,4-dienyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=C/C(F)=C(\C=C)Cn1c(=O)ccc2cnc(NCc3ccc(Cl)cc3)nc21
InChIInChI=1S/C21H18ClFN4O/c1-3-15(18(23)4-2)13-27-19(28)10-7-16-12-25-21(26-20(16)27)24-11-14-5-8-17(22)9-6-14/h3-10,12H,1-2,11,13H2,(H,24,25,26)/b18-15-
InChIKeyXEJICGGCSLWWQU-SDXDJHTJSA-N
XLogP4.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-8-[(2Z)-2-ethenyl-3-fluoropenta-2,4-dienyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-8-[(2Z)-2-ethenyl-3-fluoropenta-2,4-dienyl]pyrido[2,3-d]pyrimidin-7-one (CID 153366451) is 2-[(4-chlorophenyl)methylamino]-8-[(2Z)-2-ethenyl-3-fluoropenta-2,4-dienyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-8-[(2Z)-2-ethenyl-3-fluoropenta-2,4-dienyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-8-[(2Z)-2-ethenyl-3-fluoropenta-2,4-dienyl]pyrido[2,3-d]pyrimidin-7-one is C=C/C(F)=C(\C=C)Cn1c(=O)ccc2cnc(NCc3ccc(Cl)cc3)nc21.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-8-[(2Z)-2-ethenyl-3-fluoropenta-2,4-dienyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XEJICGGCSLWWQU-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H18ClFN4O/c1-3-15(18(23)4-2)13-27-19(28)10-7-16-12-25-21(26-20(16)27)24-11-14-5-8-17(22)9-6-14/h3-10,12H,1-2,11,13H2,(H,24,25,26)/b18-15-.
What are the key properties of 2-[(4-chlorophenyl)methylamino]-8-[(2Z)-2-ethenyl-3-fluoropenta-2,4-dienyl]pyrido[2,3-d]pyrimidin-7-one?
2-[(4-chlorophenyl)methylamino]-8-[(2Z)-2-ethenyl-3-fluoropenta-2,4-dienyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 396.85 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-8-[(2Z)-2-ethenyl-3-fluoropenta-2,4-dienyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 153366451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).