4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid

C17H19FN2O3S — CID 42737916

IUPAC4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid
SMILESCc1nc(SCCCC(=O)O)n(C)c(=O)c1Cc1ccccc1F
InChIInChI=1S/C17H19FN2O3S/c1-11-13(10-12-6-3-4-7-14(12)18)16(23)20(2)17(19-11)24-9-5-8-15(21)22/h3-4,6-7H,5,8-10H2,1-2H3,(H,21,22)
InChIKeyRBGAJHAXBHXLHW-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.78
Rot. Bonds7

About 4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid

4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid (PubChem CID 42737916) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid
PubChem CID42737916
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid
SMILESCc1nc(SCCCC(=O)O)n(C)c(=O)c1Cc1ccccc1F
InChIInChI=1S/C17H19FN2O3S/c1-11-13(10-12-6-3-4-7-14(12)18)16(23)20(2)17(19-11)24-9-5-8-15(21)22/h3-4,6-7H,5,8-10H2,1-2H3,(H,21,22)
InChIKeyRBGAJHAXBHXLHW-UHFFFAOYSA-N
XLogP2.78
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)pentanamide
CID 42739545
N-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42739296
N-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42739291
N-(4-fluorophenyl)-2-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42739282
N-[2-(2,4-dichlorophenyl)ethyl]-2-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42739275
3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one
CID 7207154
5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide
CID 42738597
5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738630
5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide
CID 42658695
methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate
CID 7413329
5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide
CID 42739707
5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid
CID 42737905

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid?
The IUPAC name of 4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid (CID 42737916) is 4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid?
The canonical SMILES for 4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid is Cc1nc(SCCCC(=O)O)n(C)c(=O)c1Cc1ccccc1F.
What is the InChIKey of 4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid?
The InChIKey is RBGAJHAXBHXLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c1-11-13(10-12-6-3-4-7-14(12)18)16(23)20(2)17(19-11)24-9-5-8-15(21)22/h3-4,6-7H,5,8-10H2,1-2H3,(H,21,22).
What are the key properties of 4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid?
4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid has a molecular weight of 350.42 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 42737916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).