2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide

C19H25N3O2S — CID 137016802

IUPAC2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(SCCNC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)cc1
InChIInChI=1S/C19H25N3O2S/c1-12-6-8-14(9-7-12)25-11-10-20-16(23)15-13(2)21-18(19(3,4)5)22-17(15)24/h6-9H,10-11H2,1-5H3,(H,20,23)(H,21,22,24)
InChIKeyGMJVYTZGGADDHM-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.21
Rot. Bonds5

About 2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide

2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 137016802) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID137016802
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(SCCNC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)cc1
InChIInChI=1S/C19H25N3O2S/c1-12-6-8-14(9-7-12)25-11-10-20-16(23)15-13(2)21-18(19(3,4)5)22-17(15)24/h6-9H,10-11H2,1-5H3,(H,20,23)(H,21,22,24)
InChIKeyGMJVYTZGGADDHM-UHFFFAOYSA-N
XLogP3.21
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 137052613
2-tert-butyl-N-[(3R)-3-hydroxy-3-phenylpropyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136837256
2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136926812
3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid
CID 137031899
N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 137081389
2-tert-butyl-N-[2-(2-hydroxyethyl)-4-methylpentyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136745088
2-tert-butyl-N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136722524
ethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate
CID 26247512
N-[2-(4-methylphenyl)sulfanylethyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 55756725
2-tert-butyl-4-methyl-6-oxo-N-(2-piperidin-3-ylethyl)-1H-pyrimidine-5-carboxamide;hydrochloride
CID 137095563
N-[2-(4-methylphenyl)sulfanylethyl]-2-(trifluoromethyl)benzamide
CID 24629694
2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 135881426

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 137016802) is 2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide is Cc1ccc(SCCNC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)cc1.
What is the InChIKey of 2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is GMJVYTZGGADDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-12-6-8-14(9-7-12)25-11-10-20-16(23)15-13(2)21-18(19(3,4)5)22-17(15)24/h6-9H,10-11H2,1-5H3,(H,20,23)(H,21,22,24).
What are the key properties of 2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 359.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 137016802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).