ethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate

C11H12N2O3S — CID 121054178

IUPACethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate
SMILESC#CCSc1nc(=O)[nH]c(C)c1C(=O)OCC
InChIInChI=1S/C11H12N2O3S/c1-4-6-17-9-8(10(14)16-5-2)7(3)12-11(15)13-9/h1H,5-6H2,2-3H3,(H,12,13,15)
InChIKeySWOUXXZYOPBUDP-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.98
Rot. Bonds4

About ethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate

ethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate (PubChem CID 121054178) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate
PubChem CID121054178
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Nameethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate
SMILESC#CCSc1nc(=O)[nH]c(C)c1C(=O)OCC
InChIInChI=1S/C11H12N2O3S/c1-4-6-17-9-8(10(14)16-5-2)7(3)12-11(15)13-9/h1H,5-6H2,2-3H3,(H,12,13,15)
InChIKeySWOUXXZYOPBUDP-UHFFFAOYSA-N
XLogP0.98
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 121054168
ethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585600
ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 121054172
ethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7186044
ethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185965
ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585650
ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585630
ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 7185989
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350691
4-(2-butoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43352643
methyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839542

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate (CID 121054178) is ethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate is C#CCSc1nc(=O)[nH]c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate?
The InChIKey is SWOUXXZYOPBUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-4-6-17-9-8(10(14)16-5-2)7(3)12-11(15)13-9/h1H,5-6H2,2-3H3,(H,12,13,15).
What are the key properties of ethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate has a molecular weight of 252.29 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 121054178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).