4-[2-(7-chloro-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-3-propan-2-ylphenyl]butanoic acid

C20H19ClFN3O4 — CID 165046294

IUPAC4-[2-(7-chloro-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-3-propan-2-ylphenyl]butanoic acid
SMILESCC(C)c1cccc(CCCC(=O)O)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C20H19ClFN3O4/c1-10(2)12-7-3-5-11(6-4-8-15(26)27)16(12)25-18-13(19(28)24-20(25)29)9-14(22)17(21)23-18/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,26,27)(H,24,28,29)
InChIKeyOYIRPHDANDBNAE-UHFFFAOYSA-N
MW419.84 g/mol
LogP3.40
Rot. Bonds6

About 4-[2-(7-chloro-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-3-propan-2-ylphenyl]butanoic acid

4-[2-(7-chloro-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-3-propan-2-ylphenyl]butanoic acid (PubChem CID 165046294) has the molecular formula C20H19ClFN3O4 and a molecular weight of 419.84 g/mol. Its IUPAC name is 4-[2-(7-chloro-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-3-propan-2-ylphenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-(7-chloro-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-3-propan-2-ylphenyl]butanoic acid
PubChem CID165046294
Molecular FormulaC20H19ClFN3O4
Molecular Weight419.84 g/mol
Exact Mass419.10
IUPAC Name4-[2-(7-chloro-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-3-propan-2-ylphenyl]butanoic acid
SMILESCC(C)c1cccc(CCCC(=O)O)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C20H19ClFN3O4/c1-10(2)12-7-3-5-11(6-4-8-15(26)27)16(12)25-18-13(19(28)24-20(25)29)9-14(22)17(21)23-18/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,26,27)(H,24,28,29)
InChIKeyOYIRPHDANDBNAE-UHFFFAOYSA-N
XLogP3.40
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-6-fluoro-1-(2-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 167088494
1-(2-butan-2-yl-4,6-dimethyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
CID 163245006
4-(2-propan-2-ylphenyl)butanoic acid
CID 58591852
6-chloro-1-(2,3-dimethyl-5-propan-2-yl-4-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 147709530
6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 151655175
4-amino-7-chloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 167080503
6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 153292541
4-(2,3-difluorophenyl)butanoic acid
CID 59862325
4-[4-fluoro-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 10156574
4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid
CID 118677599
4-(2-fluoro-3-methylphenyl)butanoic acid
CID 83698983
ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 91562881

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-chloro-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-3-propan-2-ylphenyl]butanoic acid?
The IUPAC name of 4-[2-(7-chloro-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-3-propan-2-ylphenyl]butanoic acid (CID 165046294) is 4-[2-(7-chloro-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-3-propan-2-ylphenyl]butanoic acid.
What is the SMILES notation for 4-[2-(7-chloro-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-3-propan-2-ylphenyl]butanoic acid?
The canonical SMILES for 4-[2-(7-chloro-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-3-propan-2-ylphenyl]butanoic acid is CC(C)c1cccc(CCCC(=O)O)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.
What is the InChIKey of 4-[2-(7-chloro-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-3-propan-2-ylphenyl]butanoic acid?
The InChIKey is OYIRPHDANDBNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O4/c1-10(2)12-7-3-5-11(6-4-8-15(26)27)16(12)25-18-13(19(28)24-20(25)29)9-14(22)17(21)23-18/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,26,27)(H,24,28,29).
What are the key properties of 4-[2-(7-chloro-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-3-propan-2-ylphenyl]butanoic acid?
4-[2-(7-chloro-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-3-propan-2-ylphenyl]butanoic acid has a molecular weight of 419.84 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-chloro-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-3-propan-2-ylphenyl]butanoic acid is sourced from PubChem (CID 165046294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).