4,5,7-trichloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one

C16H11Cl3FN3O — CID 162116715

IUPAC4,5,7-trichloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESCC(C)c1ccccc1-n1c(=O)nc(Cl)c2c(Cl)c(F)c(Cl)nc21
InChIInChI=1S/C16H11Cl3FN3O/c1-7(2)8-5-3-4-6-9(8)23-15-10(13(18)22-16(23)24)11(17)12(20)14(19)21-15/h3-7H,1-2H3
InChIKeyZGWCERFKGDLBSD-UHFFFAOYSA-N
MW386.64 g/mol
LogP5.00
Rot. Bonds2

About 4,5,7-trichloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one

4,5,7-trichloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 162116715) has the molecular formula C16H11Cl3FN3O and a molecular weight of 386.64 g/mol. Its IUPAC name is 4,5,7-trichloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4,5,7-trichloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID162116715
Molecular FormulaC16H11Cl3FN3O
Molecular Weight386.64 g/mol
Exact Mass385.00
IUPAC Name4,5,7-trichloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESCC(C)c1ccccc1-n1c(=O)nc(Cl)c2c(Cl)c(F)c(Cl)nc21
InChIInChI=1S/C16H11Cl3FN3O/c1-7(2)8-5-3-4-6-9(8)23-15-10(13(18)22-16(23)24)11(17)12(20)14(19)21-15/h3-7H,1-2H3
InChIKeyZGWCERFKGDLBSD-UHFFFAOYSA-N
XLogP5.00
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.64
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,7-trichloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 4,5,7-trichloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 162116715) is 4,5,7-trichloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 4,5,7-trichloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 4,5,7-trichloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is CC(C)c1ccccc1-n1c(=O)nc(Cl)c2c(Cl)c(F)c(Cl)nc21.
What is the InChIKey of 4,5,7-trichloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is ZGWCERFKGDLBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3FN3O/c1-7(2)8-5-3-4-6-9(8)23-15-10(13(18)22-16(23)24)11(17)12(20)14(19)21-15/h3-7H,1-2H3.
What are the key properties of 4,5,7-trichloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
4,5,7-trichloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 386.64 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trichloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 162116715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).