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

C10H13N3O4S — CID 7185977

IUPACethyl 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(N)=O)nc(=O)[nH]c1C
InChIInChI=1S/C10H13N3O4S/c1-3-17-9(15)7-5(2)12-10(16)13-8(7)18-4-6(11)14/h3-4H2,1-2H3,(H2,11,14)(H,12,13,16)
InChIKeyGJRAQDIEQTWFMB-UHFFFAOYSA-N
MW271.30 g/mol
LogP-0.17
Rot. Bonds5

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

ethyl 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 7185977) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is ethyl 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID7185977
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Nameethyl 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(N)=O)nc(=O)[nH]c1C
InChIInChI=1S/C10H13N3O4S/c1-3-17-9(15)7-5(2)12-10(16)13-8(7)18-4-6(11)14/h3-4H2,1-2H3,(H2,11,14)(H,12,13,16)
InChIKeyGJRAQDIEQTWFMB-UHFFFAOYSA-N
XLogP-0.17
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 7185977) is ethyl 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SCC(N)=O)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is GJRAQDIEQTWFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-3-17-9(15)7-5(2)12-10(16)13-8(7)18-4-6(11)14/h3-4H2,1-2H3,(H2,11,14)(H,12,13,16).
What are the key properties of ethyl 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 271.30 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7185977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).