2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

C17H20N4O5S2 — CID 135445035

IUPAC2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1
InChIInChI=1S/C17H20N4O5S2/c1-12-10-15(22)20-17(18-12)27-11-16(23)19-13-2-4-14(5-3-13)28(24,25)21-6-8-26-9-7-21/h2-5,10H,6-9,11H2,1H3,(H,19,23)(H,18,20,22)
InChIKeyOMJSKNRMDJUOPY-UHFFFAOYSA-N
MW424.50 g/mol
LogP0.83
Rot. Bonds6

About 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 135445035) has the molecular formula C17H20N4O5S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID135445035
Molecular FormulaC17H20N4O5S2
Molecular Weight424.50 g/mol
Exact Mass424.09
IUPAC Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1
InChIInChI=1S/C17H20N4O5S2/c1-12-10-15(22)20-17(18-12)27-11-16(23)19-13-2-4-14(5-3-13)28(24,25)21-6-8-26-9-7-21/h2-5,10H,6-9,11H2,1H3,(H,19,23)(H,18,20,22)
InChIKeyOMJSKNRMDJUOPY-UHFFFAOYSA-N
XLogP0.83
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (CID 135445035) is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1.
What is the InChIKey of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is OMJSKNRMDJUOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S2/c1-12-10-15(22)20-17(18-12)27-11-16(23)19-13-2-4-14(5-3-13)28(24,25)21-6-8-26-9-7-21/h2-5,10H,6-9,11H2,1H3,(H,19,23)(H,18,20,22).
What are the key properties of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 424.50 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 135445035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).