ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate

C11H16N4O2S — CID 139315229

IUPACethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate
SMILESC=CCNNc1nc(SC)ncc1C(=O)OCC
InChIInChI=1S/C11H16N4O2S/c1-4-6-13-15-9-8(10(16)17-5-2)7-12-11(14-9)18-3/h4,7,13H,1,5-6H2,2-3H3,(H,12,14,15)
InChIKeyOFQOSBYVUNGDSZ-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.48
Rot. Bonds7

About ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate (PubChem CID 139315229) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate
PubChem CID139315229
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Nameethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate
SMILESC=CCNNc1nc(SC)ncc1C(=O)OCC
InChIInChI=1S/C11H16N4O2S/c1-4-6-13-15-9-8(10(16)17-5-2)7-12-11(14-9)18-3/h4,7,13H,1,5-6H2,2-3H3,(H,12,14,15)
InChIKeyOFQOSBYVUNGDSZ-UHFFFAOYSA-N
XLogP1.48
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
ethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171674071
ethyl 2-methylsulfanyl-4-[2-(2-phenylacetyl)hydrazinyl]pyrimidine-5-carboxylate
CID 23016666
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 59681435
ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 54183376
ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 3833880
ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 139270537
ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 20913925
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 9151261
prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate
CID 87323681
ethyl 4-[4-(4,6-dimethylpyrimidin-2-yl)oxyanilino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108777214

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate (CID 139315229) is ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate is C=CCNNc1nc(SC)ncc1C(=O)OCC.
What is the InChIKey of ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate?
The InChIKey is OFQOSBYVUNGDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-4-6-13-15-9-8(10(16)17-5-2)7-12-11(14-9)18-3/h4,7,13H,1,5-6H2,2-3H3,(H,12,14,15).
What are the key properties of ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate has a molecular weight of 268.34 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 139315229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).