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

C24H34FN3O2S — CID 42738057

IUPAC2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-hexylpentanamide
SMILESCCCCCCNC(=O)C(CCC)Sc1nc(C)c(Cc2ccc(F)cc2)c(=O)n1C
InChIInChI=1S/C24H34FN3O2S/c1-5-7-8-9-15-26-22(29)21(10-6-2)31-24-27-17(3)20(23(30)28(24)4)16-18-11-13-19(25)14-12-18/h11-14,21H,5-10,15-16H2,1-4H3,(H,26,29)
InChIKeyRDBQPVUNJWRQQQ-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.78
Rot. Bonds12

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

2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-hexylpentanamide (PubChem CID 42738057) has the molecular formula C24H34FN3O2S and a molecular weight of 447.62 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-hexylpentanamide.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-hexylpentanamide
PubChem CID42738057
Molecular FormulaC24H34FN3O2S
Molecular Weight447.62 g/mol
Exact Mass447.24
IUPAC Name2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-hexylpentanamide
SMILESCCCCCCNC(=O)C(CCC)Sc1nc(C)c(Cc2ccc(F)cc2)c(=O)n1C
InChIInChI=1S/C24H34FN3O2S/c1-5-7-8-9-15-26-22(29)21(10-6-2)31-24-27-17(3)20(23(30)28(24)4)16-18-11-13-19(25)14-12-18/h11-14,21H,5-10,15-16H2,1-4H3,(H,26,29)
InChIKeyRDBQPVUNJWRQQQ-UHFFFAOYSA-N
XLogP4.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.78
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

2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide
CID 42738060
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-hexylpentanamide?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-hexylpentanamide (CID 42738057) is 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-hexylpentanamide.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-hexylpentanamide?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-hexylpentanamide is CCCCCCNC(=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-hexylpentanamide?
The InChIKey is RDBQPVUNJWRQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O2S/c1-5-7-8-9-15-26-22(29)21(10-6-2)31-24-27-17(3)20(23(30)28(24)4)16-18-11-13-19(25)14-12-18/h11-14,21H,5-10,15-16H2,1-4H3,(H,26,29).
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-hexylpentanamide?
2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-hexylpentanamide has a molecular weight of 447.62 g/mol, XLogP of 4.78, 12 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-hexylpentanamide is sourced from PubChem (CID 42738057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).