2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide

C23H32FN3O2S — CID 42738060

IUPAC2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide
SMILESCCCCCNC(=O)C(CCC)Sc1nc(C)c(Cc2ccc(F)cc2)c(=O)n1C
InChIInChI=1S/C23H32FN3O2S/c1-5-7-8-14-25-21(28)20(9-6-2)30-23-26-16(3)19(22(29)27(23)4)15-17-10-12-18(24)13-11-17/h10-13,20H,5-9,14-15H2,1-4H3,(H,25,28)
InChIKeyJGVUJRIMRIOJQU-UHFFFAOYSA-N
MW433.59 g/mol
LogP4.39
Rot. Bonds11

About 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide

2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide (PubChem CID 42738060) has the molecular formula C23H32FN3O2S and a molecular weight of 433.59 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide
PubChem CID42738060
Molecular FormulaC23H32FN3O2S
Molecular Weight433.59 g/mol
Exact Mass433.22
IUPAC Name2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide
SMILESCCCCCNC(=O)C(CCC)Sc1nc(C)c(Cc2ccc(F)cc2)c(=O)n1C
InChIInChI=1S/C23H32FN3O2S/c1-5-7-8-14-25-21(28)20(9-6-2)30-23-26-16(3)19(22(29)27(23)4)15-17-10-12-18(24)13-11-17/h10-13,20H,5-9,14-15H2,1-4H3,(H,25,28)
InChIKeyJGVUJRIMRIOJQU-UHFFFAOYSA-N
XLogP4.39
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 54.39
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

2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-hexylpentanamide
CID 42738057
N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
CID 42738043
N-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
CID 42740064
2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propan-2-ylhexanamide
CID 42739762
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide
CID 42738677
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)hexanamide
CID 42739513
N-benzyl-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738673
N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42738014
N-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
CID 3465928
2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide
CID 42740190
N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42738911
ethyl (2R)-2-[5-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoate
CID 7231480

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide (CID 42738060) is 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide is CCCCCNC(=O)C(CCC)Sc1nc(C)c(Cc2ccc(F)cc2)c(=O)n1C.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide?
The InChIKey is JGVUJRIMRIOJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O2S/c1-5-7-8-14-25-21(28)20(9-6-2)30-23-26-16(3)19(22(29)27(23)4)15-17-10-12-18(24)13-11-17/h10-13,20H,5-9,14-15H2,1-4H3,(H,25,28).
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide?
2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide has a molecular weight of 433.59 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide is sourced from PubChem (CID 42738060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).