prop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate

C9H11N3O2S — CID 142786186

IUPACprop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate
SMILESC=CCOC(=O)c1cnc(SC)nc1N
InChIInChI=1S/C9H11N3O2S/c1-3-4-14-8(13)6-5-11-9(15-2)12-7(6)10/h3,5H,1,4H2,2H3,(H2,10,11,12)
InChIKeyYKNIRSSYCMIBFS-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.12
Rot. Bonds4

About prop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate

prop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 142786186) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is prop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID142786186
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Nameprop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate
SMILESC=CCOC(=O)c1cnc(SC)nc1N
InChIInChI=1S/C9H11N3O2S/c1-3-4-14-8(13)6-5-11-9(15-2)12-7(6)10/h3,5H,1,4H2,2H3,(H2,10,11,12)
InChIKeyYKNIRSSYCMIBFS-UHFFFAOYSA-N
XLogP1.12
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate
CID 87323681
lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide
CID 161067921
ethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 78913166
4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;N-methoxymethanamine
CID 172808365
ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate
CID 139315229
ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
CID 78987540
ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate
CID 78968423
(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid
CID 864485
4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane
CID 159718409
ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906339
ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
CID 82928927
ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 136661145

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate (CID 142786186) is prop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate is C=CCOC(=O)c1cnc(SC)nc1N.
What is the InChIKey of prop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is YKNIRSSYCMIBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-3-4-14-8(13)6-5-11-9(15-2)12-7(6)10/h3,5H,1,4H2,2H3,(H2,10,11,12).
What are the key properties of prop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate?
prop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 225.27 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 142786186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).