ethyl 4-amino-2-(thiolan-2-yl)pyrimidine-5-carboxylate

C11H15N3O2S — CID 116646799

IUPACethyl 4-amino-2-(thiolan-2-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2CCCS2)nc1N
InChIInChI=1S/C11H15N3O2S/c1-2-16-11(15)7-6-13-10(14-9(7)12)8-4-3-5-17-8/h6,8H,2-5H2,1H3,(H2,12,13,14)
InChIKeyRBOTZNOENBHIPA-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.80
Rot. Bonds3

About ethyl 4-amino-2-(thiolan-2-yl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(thiolan-2-yl)pyrimidine-5-carboxylate (PubChem CID 116646799) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is ethyl 4-amino-2-(thiolan-2-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(thiolan-2-yl)pyrimidine-5-carboxylate
PubChem CID116646799
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Nameethyl 4-amino-2-(thiolan-2-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2CCCS2)nc1N
InChIInChI=1S/C11H15N3O2S/c1-2-16-11(15)7-6-13-10(14-9(7)12)8-4-3-5-17-8/h6,8H,2-5H2,1H3,(H2,12,13,14)
InChIKeyRBOTZNOENBHIPA-UHFFFAOYSA-N
XLogP1.80
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-cyclopropyl-2-(thiolan-2-yl)pyrimidine-5-carboxylate
CID 102973166
ethyl 5-methyl-2-(thian-2-yl)pyrimidine-4-carboxylate
CID 114244925
1-[4-methyl-2-(thiolan-2-yl)pyrimidin-5-yl]ethanone
CID 80638095
ethyl 4-amino-2-(cyclohexylamino)pyrimidine-5-carboxylate
CID 25020838
ethyl 2-cyclopropyl-4-ethylpyrimidine-5-carboxylate
CID 102972801
4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid
CID 80638062
ethyl 4-amino-2-(methylamino)pyrimidine-5-carboxylate
CID 116646909
ethyl 4-amino-2-(dimethylamino)pyrimidine-5-carboxylate
CID 71220661
ethyl 2-(1,4-dithian-2-yl)-5-methylpyrimidine-4-carboxylate
CID 114244948
ethyl 4-amino-2-(ethoxymethyl)pyrimidine-5-carboxylate
CID 116646813
ethyl 4-amino-2-(2-oxooxolan-3-yl)sulfanylpyrimidine-5-carboxylate
CID 42903098
ethyl 4-amino-2-(1-ethoxycyclohexyl)pyrimidine-5-carboxylate
CID 116782888

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(thiolan-2-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(thiolan-2-yl)pyrimidine-5-carboxylate (CID 116646799) is ethyl 4-amino-2-(thiolan-2-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(thiolan-2-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(thiolan-2-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C2CCCS2)nc1N.
What is the InChIKey of ethyl 4-amino-2-(thiolan-2-yl)pyrimidine-5-carboxylate?
The InChIKey is RBOTZNOENBHIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-2-16-11(15)7-6-13-10(14-9(7)12)8-4-3-5-17-8/h6,8H,2-5H2,1H3,(H2,12,13,14).
What are the key properties of ethyl 4-amino-2-(thiolan-2-yl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(thiolan-2-yl)pyrimidine-5-carboxylate has a molecular weight of 253.33 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(thiolan-2-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 116646799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).