N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide

C18H21F2N3O2S2 — CID 136686791

IUPACN-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
SMILESCCCSCc1cc(=O)[nH]c(SC(CC)C(=O)Nc2ccc(F)cc2F)n1
InChIInChI=1S/C18H21F2N3O2S2/c1-3-7-26-10-12-9-16(24)23-18(21-12)27-15(4-2)17(25)22-14-6-5-11(19)8-13(14)20/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H,22,25)(H,21,23,24)
InChIKeySWWPSKHEOANRSA-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.20
Rot. Bonds9

About N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide

N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide (PubChem CID 136686791) has the molecular formula C18H21F2N3O2S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
PubChem CID136686791
Molecular FormulaC18H21F2N3O2S2
Molecular Weight413.52 g/mol
Exact Mass413.10
IUPAC NameN-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
SMILESCCCSCc1cc(=O)[nH]c(SC(CC)C(=O)Nc2ccc(F)cc2F)n1
InChIInChI=1S/C18H21F2N3O2S2/c1-3-7-26-10-12-9-16(24)23-18(21-12)27-15(4-2)17(25)22-14-6-5-11(19)8-13(14)20/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H,22,25)(H,21,23,24)
InChIKeySWWPSKHEOANRSA-UHFFFAOYSA-N
XLogP4.20
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136687173
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 136686712
N-(2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684441
N-(2,4-dimethoxyphenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686699
N-(4-ethylphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686891
N-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686702
N-(2-fluorophenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136684882
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136685024
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
CID 136685258
N-(2,4-dimethoxyphenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684434
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide
CID 136685584
N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686927

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide (CID 136686791) is N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide is CCCSCc1cc(=O)[nH]c(SC(CC)C(=O)Nc2ccc(F)cc2F)n1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The InChIKey is SWWPSKHEOANRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2S2/c1-3-7-26-10-12-9-16(24)23-18(21-12)27-15(4-2)17(25)22-14-6-5-11(19)8-13(14)20/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H,22,25)(H,21,23,24).
What are the key properties of N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide has a molecular weight of 413.52 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 136686791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).