N-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C24H30N4O2S — CID 135419065

IUPACN-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c(C)c1
InChIInChI=1S/C24H30N4O2S/c1-3-4-8-17-11-12-20(16(2)13-17)26-21(29)15-31-24-27-22(18-9-6-5-7-10-18)19(14-25)23(30)28-24/h11-13,18H,3-10,15H2,1-2H3,(H,26,29)(H,27,28,30)
InChIKeyGBDKYZQJONYDPW-UHFFFAOYSA-N
MW438.60 g/mol
LogP5.07
Rot. Bonds8

About N-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135419065) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is N-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135419065
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC NameN-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c(C)c1
InChIInChI=1S/C24H30N4O2S/c1-3-4-8-17-11-12-20(16(2)13-17)26-21(29)15-31-24-27-22(18-9-6-5-7-10-18)19(14-25)23(30)28-24/h11-13,18H,3-10,15H2,1-2H3,(H,26,29)(H,27,28,30)
InChIKeyGBDKYZQJONYDPW-UHFFFAOYSA-N
XLogP5.07
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide with MolForge

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Related Compounds

4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135473051
2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135434170
N-(2,4-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135680917
N-[2-methyl-4-[[3-methyl-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135795841
N-(4-butyl-2-methylphenyl)-4-(cyclohexanecarbonyl)piperazine-1-carboxamide
CID 23964750
N-[2-methyl-4-[3-methyl-4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]phenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135795838
N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135747742
N-(4-butyl-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 2727606
N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2782283
N-(2,4-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135399216
N-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135630771
2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168606487

Frequently Asked Questions

What is the IUPAC name of N-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135419065) is N-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCCc1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c(C)c1.
What is the InChIKey of N-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is GBDKYZQJONYDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-3-4-8-17-11-12-20(16(2)13-17)26-21(29)15-31-24-27-22(18-9-6-5-7-10-18)19(14-25)23(30)28-24/h11-13,18H,3-10,15H2,1-2H3,(H,26,29)(H,27,28,30).
What are the key properties of N-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 438.60 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135419065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).