2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C22H22ClN3O3S — CID 17019871

IUPAC2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nc(O)c(Cc3ccc(Cl)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C22H22ClN3O3S/c1-13(2)15-5-9-17(10-6-15)24-19(27)12-30-22-25-20(28)18(21(29)26-22)11-14-3-7-16(23)8-4-14/h3-10,13H,11-12H2,1-2H3,(H,24,27)(H2,25,26,28,29)
InChIKeyVPEZPSSFPSNFMT-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.57
Rot. Bonds7

About 2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 17019871) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID17019871
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nc(O)c(Cc3ccc(Cl)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C22H22ClN3O3S/c1-13(2)15-5-9-17(10-6-15)24-19(27)12-30-22-25-20(28)18(21(29)26-22)11-14-3-7-16(23)8-4-14/h3-10,13H,11-12H2,1-2H3,(H,24,27)(H2,25,26,28,29)
InChIKeyVPEZPSSFPSNFMT-UHFFFAOYSA-N
XLogP4.57
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 17019871) is 2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSc2nc(O)c(Cc3ccc(Cl)cc3)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is VPEZPSSFPSNFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-13(2)15-5-9-17(10-6-15)24-19(27)12-30-22-25-20(28)18(21(29)26-22)11-14-3-7-16(23)8-4-14/h3-10,13H,11-12H2,1-2H3,(H,24,27)(H2,25,26,28,29).
What are the key properties of 2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 443.96 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 17019871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).