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

C24H30N4O2S — CID 135693202

IUPAC2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
SMILESCN(C(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C24H30N4O2S/c1-24(2,3)17-12-10-16(11-13-17)21-19(14-25)22(30)27-23(26-21)31-15-20(29)28(4)18-8-6-5-7-9-18/h10-13,18H,5-9,15H2,1-4H3,(H,26,27,30)
InChIKeyPOSMACBQQYMFTM-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.49
Rot. Bonds5

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

2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide (PubChem CID 135693202) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
PubChem CID135693202
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
SMILESCN(C(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C24H30N4O2S/c1-24(2,3)17-12-10-16(11-13-17)21-19(14-25)22(30)27-23(26-21)31-15-20(29)28(4)18-8-6-5-7-9-18/h10-13,18H,5-9,15H2,1-4H3,(H,26,27,30)
InChIKeyPOSMACBQQYMFTM-UHFFFAOYSA-N
XLogP4.49
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyclohexyl-N-methylacetamide?
The IUPAC name of 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide (CID 135693202) is 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide.
What is the SMILES notation for 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide?
The canonical SMILES for 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide is CN(C(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[nH]1)C1CCCCC1.
What is the InChIKey of 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide?
The InChIKey is POSMACBQQYMFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-24(2,3)17-12-10-16(11-13-17)21-19(14-25)22(30)27-23(26-21)31-15-20(29)28(4)18-8-6-5-7-9-18/h10-13,18H,5-9,15H2,1-4H3,(H,26,27,30).
What are the key properties of 2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide?
2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide has a molecular weight of 438.60 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-cyclohexyl-N-methylacetamide is sourced from PubChem (CID 135693202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).