2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide

C17H19Cl2N3O2S — CID 136685166

IUPAC2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide
SMILESCCCCc1cc(=O)[nH]c(SC(C)C(=O)Nc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C17H19Cl2N3O2S/c1-3-4-5-12-9-15(23)22-17(20-12)25-10(2)16(24)21-14-8-11(18)6-7-13(14)19/h6-10H,3-5H2,1-2H3,(H,21,24)(H,20,22,23)
InChIKeyLWMLVKOSEVEPDT-UHFFFAOYSA-N
MW400.33 g/mol
LogP4.54
Rot. Bonds7

About 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide

2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide (PubChem CID 136685166) has the molecular formula C17H19Cl2N3O2S and a molecular weight of 400.33 g/mol. Its IUPAC name is 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide.

Molecular Properties

Compound Name2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide
PubChem CID136685166
Molecular FormulaC17H19Cl2N3O2S
Molecular Weight400.33 g/mol
Exact Mass399.06
IUPAC Name2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide
SMILESCCCCc1cc(=O)[nH]c(SC(C)C(=O)Nc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C17H19Cl2N3O2S/c1-3-4-5-12-9-15(23)22-17(20-12)25-10(2)16(24)21-14-8-11(18)6-7-13(14)19/h6-10H,3-5H2,1-2H3,(H,21,24)(H,20,22,23)
InChIKeyLWMLVKOSEVEPDT-UHFFFAOYSA-N
XLogP4.54
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686605
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552291
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 136685167
(2S)-N-(3-chlorophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763419
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135860127
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135720279
N-naphthalen-1-yl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685002
methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780858
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,5-dichlorophenyl)propanamide
CID 16539514
(2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552301
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552331
(2S)-N-(3-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763464

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide?
The IUPAC name of 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide (CID 136685166) is 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide.
What is the SMILES notation for 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide?
The canonical SMILES for 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide is CCCCc1cc(=O)[nH]c(SC(C)C(=O)Nc2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide?
The InChIKey is LWMLVKOSEVEPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O2S/c1-3-4-5-12-9-15(23)22-17(20-12)25-10(2)16(24)21-14-8-11(18)6-7-13(14)19/h6-10H,3-5H2,1-2H3,(H,21,24)(H,20,22,23).
What are the key properties of 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide?
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide has a molecular weight of 400.33 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide is sourced from PubChem (CID 136685166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).