N-(3,4-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide

C20H17F2N3O2S2 — CID 136687110

IUPACN-(3,4-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nc(CSc2ccccc2)cc(=O)[nH]1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H17F2N3O2S2/c1-12(19(27)23-13-7-8-16(21)17(22)9-13)29-20-24-14(10-18(26)25-20)11-28-15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyWOEWEYWOXZKSPZ-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.46
Rot. Bonds7

About N-(3,4-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide

N-(3,4-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 136687110) has the molecular formula C20H17F2N3O2S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID136687110
Molecular FormulaC20H17F2N3O2S2
Molecular Weight433.51 g/mol
Exact Mass433.07
IUPAC NameN-(3,4-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nc(CSc2ccccc2)cc(=O)[nH]1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H17F2N3O2S2/c1-12(19(27)23-13-7-8-16(21)17(22)9-13)29-20-24-14(10-18(26)25-20)11-28-15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyWOEWEYWOXZKSPZ-UHFFFAOYSA-N
XLogP4.46
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3,4-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136687098
(2S)-N-(3,4-difluorophenyl)-2-phenylsulfanylpropanamide
CID 970786
benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 136687112
methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780878
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 136684531
N-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686300
N-(4-methylphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686307
methyl 2-[2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135597016
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 136684585
methyl 2-[2-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734702
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684499
N-(4-ethylphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686891

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (CID 136687110) is N-(3,4-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is CC(Sc1nc(CSc2ccccc2)cc(=O)[nH]1)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is WOEWEYWOXZKSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2S2/c1-12(19(27)23-13-7-8-16(21)17(22)9-13)29-20-24-14(10-18(26)25-20)11-28-15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of N-(3,4-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
N-(3,4-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 433.51 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 136687110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).