2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide

C18H22ClN3O2S — CID 136685117

IUPAC2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
SMILESCCCCc1cc(=O)[nH]c(SCC(=O)Nc2c(C)cc(C)cc2Cl)n1
InChIInChI=1S/C18H22ClN3O2S/c1-4-5-6-13-9-15(23)22-18(20-13)25-10-16(24)21-17-12(3)7-11(2)8-14(17)19/h7-9H,4-6,10H2,1-3H3,(H,21,24)(H,20,22,23)
InChIKeyIOOGFUDQHFOUQE-UHFFFAOYSA-N
MW379.91 g/mol
LogP4.11
Rot. Bonds7

About 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide

2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide (PubChem CID 136685117) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
PubChem CID136685117
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
SMILESCCCCc1cc(=O)[nH]c(SCC(=O)Nc2c(C)cc(C)cc2Cl)n1
InChIInChI=1S/C18H22ClN3O2S/c1-4-5-6-13-9-15(23)22-18(20-13)25-10-16(24)21-17-12(3)7-11(2)8-14(17)19/h7-9H,4-6,10H2,1-3H3,(H,21,24)(H,20,22,23)
InChIKeyIOOGFUDQHFOUQE-UHFFFAOYSA-N
XLogP4.11
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734731
N-(3,5-dimethylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408430
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 136685178
N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136685221
N-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408881
N-(2-chloro-4,6-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 136686058
ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 136685129
2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135410616
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 135561663
N-(3-chloro-4-methylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561618
N-[2-methyl-4-[3-methyl-4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]phenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135795838
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[6-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
CID 135795858

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide (CID 136685117) is 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide is CCCCc1cc(=O)[nH]c(SCC(=O)Nc2c(C)cc(C)cc2Cl)n1.
What is the InChIKey of 2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The InChIKey is IOOGFUDQHFOUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-4-5-6-13-9-15(23)22-18(20-13)25-10-16(24)21-17-12(3)7-11(2)8-14(17)19/h7-9H,4-6,10H2,1-3H3,(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-chloro-4,6-dimethylphenyl)acetamide?
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide has a molecular weight of 379.91 g/mol, XLogP of 4.11, 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-chloro-4,6-dimethylphenyl)acetamide is sourced from PubChem (CID 136685117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).