ethyl 5-hydroxy-1-methyl-6-oxo-2-(1-oxothiazinan-2-yl)pyrimidine-4-carboxylate

C12H17N3O5S — CID 142924327

IUPACethyl 5-hydroxy-1-methyl-6-oxo-2-(1-oxothiazinan-2-yl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCCCS2=O)n(C)c(=O)c1O
InChIInChI=1S/C12H17N3O5S/c1-3-20-11(18)8-9(16)10(17)14(2)12(13-8)15-6-4-5-7-21(15)19/h16H,3-7H2,1-2H3
InChIKeyMVCBTLRAVQXICX-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.07
Rot. Bonds3

About ethyl 5-hydroxy-1-methyl-6-oxo-2-(1-oxothiazinan-2-yl)pyrimidine-4-carboxylate

ethyl 5-hydroxy-1-methyl-6-oxo-2-(1-oxothiazinan-2-yl)pyrimidine-4-carboxylate (PubChem CID 142924327) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is ethyl 5-hydroxy-1-methyl-6-oxo-2-(1-oxothiazinan-2-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-1-methyl-6-oxo-2-(1-oxothiazinan-2-yl)pyrimidine-4-carboxylate
PubChem CID142924327
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Nameethyl 5-hydroxy-1-methyl-6-oxo-2-(1-oxothiazinan-2-yl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCCCS2=O)n(C)c(=O)c1O
InChIInChI=1S/C12H17N3O5S/c1-3-20-11(18)8-9(16)10(17)14(2)12(13-8)15-6-4-5-7-21(15)19/h16H,3-7H2,1-2H3
InChIKeyMVCBTLRAVQXICX-UHFFFAOYSA-N
XLogP-0.07
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-1-methyl-6-oxo-2-(1-oxothiazinan-2-yl)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-hydroxy-1-methyl-6-oxo-2-(1-oxothiazinan-2-yl)pyrimidine-4-carboxylate (CID 142924327) is ethyl 5-hydroxy-1-methyl-6-oxo-2-(1-oxothiazinan-2-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-1-methyl-6-oxo-2-(1-oxothiazinan-2-yl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-1-methyl-6-oxo-2-(1-oxothiazinan-2-yl)pyrimidine-4-carboxylate is CCOC(=O)c1nc(N2CCCCS2=O)n(C)c(=O)c1O.
What is the InChIKey of ethyl 5-hydroxy-1-methyl-6-oxo-2-(1-oxothiazinan-2-yl)pyrimidine-4-carboxylate?
The InChIKey is MVCBTLRAVQXICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-3-20-11(18)8-9(16)10(17)14(2)12(13-8)15-6-4-5-7-21(15)19/h16H,3-7H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-1-methyl-6-oxo-2-(1-oxothiazinan-2-yl)pyrimidine-4-carboxylate?
ethyl 5-hydroxy-1-methyl-6-oxo-2-(1-oxothiazinan-2-yl)pyrimidine-4-carboxylate has a molecular weight of 315.35 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-1-methyl-6-oxo-2-(1-oxothiazinan-2-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 142924327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).