2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide

C21H18F3N3O3S — CID 136685584

IUPAC2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide
SMILESCCC(Sc1nc(-c2ccc(OC)cc2)cc(=O)[nH]1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H18F3N3O3S/c1-3-16(20(29)25-14-9-8-13(22)18(23)19(14)24)31-21-26-15(10-17(28)27-21)11-4-6-12(30-2)7-5-11/h4-10,16H,3H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyNCLWKDADOCWPCP-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.37
Rot. Bonds7

About 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide

2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide (PubChem CID 136685584) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide
PubChem CID136685584
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide
SMILESCCC(Sc1nc(-c2ccc(OC)cc2)cc(=O)[nH]1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H18F3N3O3S/c1-3-16(20(29)25-14-9-8-13(22)18(23)19(14)24)31-21-26-15(10-17(28)27-21)11-4-6-12(30-2)7-5-11/h4-10,16H,3H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyNCLWKDADOCWPCP-UHFFFAOYSA-N
XLogP4.37
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136685754
N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136685747
N-(2,4-dimethoxyphenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684434
N-(2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684441
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136685539
N-(2,4-dimethoxyphenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686699
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 136923211
N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136687173
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 136685660
N-(2-fluorophenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136684882
4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135682232
N-(2,4-difluorophenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686791

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide (CID 136685584) is 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide is CCC(Sc1nc(-c2ccc(OC)cc2)cc(=O)[nH]1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide?
The InChIKey is NCLWKDADOCWPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-3-16(20(29)25-14-9-8-13(22)18(23)19(14)24)31-21-26-15(10-17(28)27-21)11-4-6-12(30-2)7-5-11/h4-10,16H,3H2,1-2H3,(H,25,29)(H,26,27,28).
What are the key properties of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide?
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide has a molecular weight of 449.45 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide is sourced from PubChem (CID 136685584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).