2-[[4-hydroxy-6-oxo-5-[(E)-3-phenylprop-2-enyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C22H21N3O4S — CID 1331156

IUPAC2-[[4-hydroxy-6-oxo-5-[(E)-3-phenylprop-2-enyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(O)c(C/C=C/c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C22H21N3O4S/c1-29-17-12-10-16(11-13-17)23-19(26)14-30-22-24-20(27)18(21(28)25-22)9-5-8-15-6-3-2-4-7-15/h2-8,10-13H,9,14H2,1H3,(H,23,26)(H2,24,25,27,28)/b8-5+
InChIKeyHGIXQTKSJFREKE-VMPITWQZSA-N
MW423.49 g/mol
LogP3.47
Rot. Bonds8

About 2-[[4-hydroxy-6-oxo-5-[(E)-3-phenylprop-2-enyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[4-hydroxy-6-oxo-5-[(E)-3-phenylprop-2-enyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 1331156) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[[4-hydroxy-6-oxo-5-[(E)-3-phenylprop-2-enyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-hydroxy-6-oxo-5-[(E)-3-phenylprop-2-enyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID1331156
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name2-[[4-hydroxy-6-oxo-5-[(E)-3-phenylprop-2-enyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(O)c(C/C=C/c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C22H21N3O4S/c1-29-17-12-10-16(11-13-17)23-19(26)14-30-22-24-20(27)18(21(28)25-22)9-5-8-15-6-3-2-4-7-15/h2-8,10-13H,9,14H2,1H3,(H,23,26)(H2,24,25,27,28)/b8-5+
InChIKeyHGIXQTKSJFREKE-VMPITWQZSA-N
XLogP3.47
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-6-oxo-5-[(E)-3-phenylprop-2-enyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-hydroxy-6-oxo-5-[(E)-3-phenylprop-2-enyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 1331156) is 2-[[4-hydroxy-6-oxo-5-[(E)-3-phenylprop-2-enyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-hydroxy-6-oxo-5-[(E)-3-phenylprop-2-enyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-hydroxy-6-oxo-5-[(E)-3-phenylprop-2-enyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc(O)c(C/C=C/c3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[[4-hydroxy-6-oxo-5-[(E)-3-phenylprop-2-enyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is HGIXQTKSJFREKE-VMPITWQZSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-29-17-12-10-16(11-13-17)23-19(26)14-30-22-24-20(27)18(21(28)25-22)9-5-8-15-6-3-2-4-7-15/h2-8,10-13H,9,14H2,1H3,(H,23,26)(H2,24,25,27,28)/b8-5+.
What are the key properties of 2-[[4-hydroxy-6-oxo-5-[(E)-3-phenylprop-2-enyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[4-hydroxy-6-oxo-5-[(E)-3-phenylprop-2-enyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 423.49 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-6-oxo-5-[(E)-3-phenylprop-2-enyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1331156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).