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

C17H13Cl3FN3O — CID 160793216

IUPAC4,5,7-trichloro-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESCc1cccc(C(C)C)c1-n1c(=O)nc(Cl)c2c(Cl)c(F)c(Cl)nc21
InChIInChI=1S/C17H13Cl3FN3O/c1-7(2)9-6-4-5-8(3)13(9)24-16-10(14(19)23-17(24)25)11(18)12(21)15(20)22-16/h4-7H,1-3H3
InChIKeySCCDJVDRTLFJOD-UHFFFAOYSA-N
MW400.67 g/mol
LogP5.31
Rot. Bonds2

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

4,5,7-trichloro-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 160793216) has the molecular formula C17H13Cl3FN3O and a molecular weight of 400.67 g/mol. Its IUPAC name is 4,5,7-trichloro-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4,5,7-trichloro-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID160793216
Molecular FormulaC17H13Cl3FN3O
Molecular Weight400.67 g/mol
Exact Mass399.01
IUPAC Name4,5,7-trichloro-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESCc1cccc(C(C)C)c1-n1c(=O)nc(Cl)c2c(Cl)c(F)c(Cl)nc21
InChIInChI=1S/C17H13Cl3FN3O/c1-7(2)9-6-4-5-8(3)13(9)24-16-10(14(19)23-17(24)25)11(18)12(21)15(20)22-16/h4-7H,1-3H3
InChIKeySCCDJVDRTLFJOD-UHFFFAOYSA-N
XLogP5.31
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.67
LogP ≤ 55.31
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-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 4,5,7-trichloro-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 160793216) is 4,5,7-trichloro-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 4,5,7-trichloro-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 4,5,7-trichloro-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is Cc1cccc(C(C)C)c1-n1c(=O)nc(Cl)c2c(Cl)c(F)c(Cl)nc21.
What is the InChIKey of 4,5,7-trichloro-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is SCCDJVDRTLFJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3FN3O/c1-7(2)9-6-4-5-8(3)13(9)24-16-10(14(19)23-17(24)25)11(18)12(21)15(20)22-16/h4-7H,1-3H3.
What are the key properties of 4,5,7-trichloro-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
4,5,7-trichloro-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 400.67 g/mol, XLogP of 5.31, 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-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 160793216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).