ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

C12H17N3O4S — CID 121054168

IUPACethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCNC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OCC
InChIInChI=1S/C12H17N3O4S/c1-4-13-8(16)6-20-10-9(11(17)19-5-2)7(3)14-12(18)15-10/h4-6H2,1-3H3,(H,13,16)(H,14,15,18)
InChIKeyMXWSEMCVLROTPH-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.48
Rot. Bonds6

About ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 121054168) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID121054168
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Nameethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCNC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OCC
InChIInChI=1S/C12H17N3O4S/c1-4-13-8(16)6-20-10-9(11(17)19-5-2)7(3)14-12(18)15-10/h4-6H2,1-3H3,(H,13,16)(H,14,15,18)
InChIKeyMXWSEMCVLROTPH-UHFFFAOYSA-N
XLogP0.48
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate
CID 121054178
ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 121054172
ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585630
methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839300
ethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585600
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
methyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839354
4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350691
methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 39968870

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 121054168) is ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is CCNC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is MXWSEMCVLROTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-4-13-8(16)6-20-10-9(11(17)19-5-2)7(3)14-12(18)15-10/h4-6H2,1-3H3,(H,13,16)(H,14,15,18).
What are the key properties of ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 121054168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).