2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-4H-pyrazol-1-ium-4-yl)acetamide

C20H21N6O3S+ — CID 135972504

IUPAC2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-4H-pyrazol-1-ium-4-yl)acetamide
SMILESCCc1nc(SCC(=O)NC2C(=O)N(c3ccccc3)[N+](C)=C2C)[nH]c(=O)c1C#N
InChIInChI=1S/C20H20N6O3S/c1-4-15-14(10-21)18(28)24-20(22-15)30-11-16(27)23-17-12(2)25(3)26(19(17)29)13-8-6-5-7-9-13/h5-9,17H,4,11H2,1-3H3,(H-,22,23,24,27,28)/p+1
InChIKeyZSMWCSBNRIYUPB-UHFFFAOYSA-O
MW425.49 g/mol
LogP0.85
Rot. Bonds6

About 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-4H-pyrazol-1-ium-4-yl)acetamide

2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-4H-pyrazol-1-ium-4-yl)acetamide (PubChem CID 135972504) has the molecular formula C20H21N6O3S+ and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-4H-pyrazol-1-ium-4-yl)acetamide.

Molecular Properties

Compound Name2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-4H-pyrazol-1-ium-4-yl)acetamide
PubChem CID135972504
Molecular FormulaC20H21N6O3S+
Molecular Weight425.49 g/mol
Exact Mass425.14
IUPAC Name2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-4H-pyrazol-1-ium-4-yl)acetamide
SMILESCCc1nc(SCC(=O)NC2C(=O)N(c3ccccc3)[N+](C)=C2C)[nH]c(=O)c1C#N
InChIInChI=1S/C20H20N6O3S/c1-4-15-14(10-21)18(28)24-20(22-15)30-11-16(27)23-17-12(2)25(3)26(19(17)29)13-8-6-5-7-9-13/h5-9,17H,4,11H2,1-3H3,(H-,22,23,24,27,28)/p+1
InChIKeyZSMWCSBNRIYUPB-UHFFFAOYSA-O
XLogP0.85
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-4H-pyrazol-1-ium-4-yl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 135996154
2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide
CID 135552714
benzyl (2R)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552815
benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552814
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 135552441
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-4-oxo-1,3-thiazol-2-yl)acetamide
CID 135541339
(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 135552742
N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135552446
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135620228
(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552766
N-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135441555
propan-2-yl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135552468

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-4H-pyrazol-1-ium-4-yl)acetamide?
The IUPAC name of 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-4H-pyrazol-1-ium-4-yl)acetamide (CID 135972504) is 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-4H-pyrazol-1-ium-4-yl)acetamide.
What is the SMILES notation for 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-4H-pyrazol-1-ium-4-yl)acetamide?
The canonical SMILES for 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-4H-pyrazol-1-ium-4-yl)acetamide is CCc1nc(SCC(=O)NC2C(=O)N(c3ccccc3)[N+](C)=C2C)[nH]c(=O)c1C#N.
What is the InChIKey of 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-4H-pyrazol-1-ium-4-yl)acetamide?
The InChIKey is ZSMWCSBNRIYUPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N6O3S/c1-4-15-14(10-21)18(28)24-20(22-15)30-11-16(27)23-17-12(2)25(3)26(19(17)29)13-8-6-5-7-9-13/h5-9,17H,4,11H2,1-3H3,(H-,22,23,24,27,28)/p+1.
What are the key properties of 2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-4H-pyrazol-1-ium-4-yl)acetamide?
2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-4H-pyrazol-1-ium-4-yl)acetamide has a molecular weight of 425.49 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(1,5-dimethyl-3-oxo-2-phenyl-4H-pyrazol-1-ium-4-yl)acetamide is sourced from PubChem (CID 135972504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).