2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

C24H24N4O3S — CID 135546817

IUPAC2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C24H24N4O3S/c1-24(2,3)16-11-9-15(10-12-16)21-17(13-25)22(30)28-23(27-21)32-14-20(29)26-18-7-5-6-8-19(18)31-4/h5-12H,14H2,1-4H3,(H,26,29)(H,27,28,30)
InChIKeyVVSUPVBDQDOEAP-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.35
Rot. Bonds6

About 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 135546817) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID135546817
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C24H24N4O3S/c1-24(2,3)16-11-9-15(10-12-16)21-17(13-25)22(30)28-23(27-21)32-14-20(29)26-18-7-5-6-8-19(18)31-4/h5-12H,14H2,1-4H3,(H,26,29)(H,27,28,30)
InChIKeyVVSUPVBDQDOEAP-UHFFFAOYSA-N
XLogP4.35
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 135546817) is 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is VVSUPVBDQDOEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-24(2,3)16-11-9-15(10-12-16)21-17(13-25)22(30)28-23(27-21)32-14-20(29)26-18-7-5-6-8-19(18)31-4/h5-12H,14H2,1-4H3,(H,26,29)(H,27,28,30).
What are the key properties of 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 448.55 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 135546817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).