2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide

C21H20ClN3O2S2 — CID 135457129

IUPAC2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H20ClN3O2S2/c1-13-7-14(2)9-16(8-13)23-20(27)12-29-21-24-17(10-19(26)25-21)11-28-18-5-3-15(22)4-6-18/h3-10H,11-12H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeySJQMGTWWNVPJQM-UHFFFAOYSA-N
MW446.00 g/mol
LogP5.06
Rot. Bonds7

About 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide

2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 135457129) has the molecular formula C21H20ClN3O2S2 and a molecular weight of 446.00 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
PubChem CID135457129
Molecular FormulaC21H20ClN3O2S2
Molecular Weight446.00 g/mol
Exact Mass445.07
IUPAC Name2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H20ClN3O2S2/c1-13-7-14(2)9-16(8-13)23-20(27)12-29-21-24-17(10-19(26)25-21)11-28-18-5-3-15(22)4-6-18/h3-10H,11-12H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeySJQMGTWWNVPJQM-UHFFFAOYSA-N
XLogP5.06
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.00
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 135871300
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CID 135452296
CID 135452296
CID 135416154
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CID 135537196
CID 135537196
CID 135460464
CID 135460464
CID 135426174
CID 135426174
CID 135546027
CID 135546027
CID 57627333
CID 57627333
CID 2155384
CID 2155384
CID 22575505
CID 22575505
CID 97955392
CID 97955392

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (CID 135457129) is 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)CSc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)c1.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is SJQMGTWWNVPJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S2/c1-13-7-14(2)9-16(8-13)23-20(27)12-29-21-24-17(10-19(26)25-21)11-28-18-5-3-15(22)4-6-18/h3-10H,11-12H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 446.00 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 135457129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).