2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide

C18H20N4O2S — CID 135552714

IUPAC2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide
SMILESCCc1nc(SCC(=O)N(CC)c2cccc(C)c2)[nH]c(=O)c1C#N
InChIInChI=1S/C18H20N4O2S/c1-4-15-14(10-19)17(24)21-18(20-15)25-11-16(23)22(5-2)13-8-6-7-12(3)9-13/h6-9H,4-5,11H2,1-3H3,(H,20,21,24)
InChIKeyKPGSYJMPSJKUNC-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.66
Rot. Bonds6

About 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide

2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide (PubChem CID 135552714) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide
PubChem CID135552714
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide
SMILESCCc1nc(SCC(=O)N(CC)c2cccc(C)c2)[nH]c(=O)c1C#N
InChIInChI=1S/C18H20N4O2S/c1-4-15-14(10-19)17(24)21-18(20-15)25-11-16(23)22(5-2)13-8-6-7-12(3)9-13/h6-9H,4-5,11H2,1-3H3,(H,20,21,24)
InChIKeyKPGSYJMPSJKUNC-UHFFFAOYSA-N
XLogP2.66
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.66
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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Related Compounds

N-ethyl-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 135963918
N-ethyl-N-(3-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 22579626
2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 135996154
2-[(3-cyanophenyl)methylsulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide
CID 82177497
2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide
CID 135552495
N-ethyl-N-(3-methylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110757297
2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 135464382
2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 112684612
N-ethyl-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 50927236
3-amino-N-ethyl-N-(3-methylphenyl)propanamide
CID 22692119
N-ethyl-2-(2-ethyl-4-oxoquinazolin-3-yl)-N-(3-methylphenyl)acetamide
CID 45030789
(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 135552745

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide (CID 135552714) is 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide is CCc1nc(SCC(=O)N(CC)c2cccc(C)c2)[nH]c(=O)c1C#N.
What is the InChIKey of 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide?
The InChIKey is KPGSYJMPSJKUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-4-15-14(10-19)17(24)21-18(20-15)25-11-16(23)22(5-2)13-8-6-7-12(3)9-13/h6-9H,4-5,11H2,1-3H3,(H,20,21,24).
What are the key properties of 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide?
2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide has a molecular weight of 356.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 135552714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).