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

C18H21F2N3O3S — CID 136687173

IUPACN-(2,4-difluorophenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
SMILESCCC(Sc1nc(COC(C)C)cc(=O)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H21F2N3O3S/c1-4-15(17(25)22-14-6-5-11(19)7-13(14)20)27-18-21-12(8-16(24)23-18)9-26-10(2)3/h5-8,10,15H,4,9H2,1-3H3,(H,22,25)(H,21,23,24)
InChIKeyATNKUGUSMSWIDK-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.48
Rot. Bonds8

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

N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide (PubChem CID 136687173) has the molecular formula C18H21F2N3O3S and a molecular weight of 397.45 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
PubChem CID136687173
Molecular FormulaC18H21F2N3O3S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC NameN-(2,4-difluorophenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
SMILESCCC(Sc1nc(COC(C)C)cc(=O)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H21F2N3O3S/c1-4-15(17(25)22-14-6-5-11(19)7-13(14)20)27-18-21-12(8-16(24)23-18)9-26-10(2)3/h5-8,10,15H,4,9H2,1-3H3,(H,22,25)(H,21,23,24)
InChIKeyATNKUGUSMSWIDK-UHFFFAOYSA-N
XLogP3.48
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686791
N-(2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684441
N-(2,4-dimethoxyphenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684434
N-(2-fluorophenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136684882
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
CID 136685258
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide
CID 136685584
N-(2,4-dimethoxyphenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686699
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136685024
N-(3-chlorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684440
N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136684758
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 136686712
N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136685747

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide (CID 136687173) is N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide is CCC(Sc1nc(COC(C)C)cc(=O)[nH]1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The InChIKey is ATNKUGUSMSWIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3S/c1-4-15(17(25)22-14-6-5-11(19)7-13(14)20)27-18-21-12(8-16(24)23-18)9-26-10(2)3/h5-8,10,15H,4,9H2,1-3H3,(H,22,25)(H,21,23,24).
What are the key properties of N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide has a molecular weight of 397.45 g/mol, XLogP of 3.48, 8 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-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 136687173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).