ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate

C11H17N3O3S — CID 3833880

IUPACethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NCCOC
InChIInChI=1S/C11H17N3O3S/c1-4-17-10(15)8-7-13-11(18-3)14-9(8)12-5-6-16-2/h7H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyOBPYZVROYLYZBQ-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.43
Rot. Bonds7

About ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 3833880) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID3833880
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Nameethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NCCOC
InChIInChI=1S/C11H17N3O3S/c1-4-17-10(15)8-7-13-11(18-3)14-9(8)12-5-6-16-2/h7H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyOBPYZVROYLYZBQ-UHFFFAOYSA-N
XLogP1.43
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 54183376
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 59681435
ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 139270537
ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 9151289
ethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171674071
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 9151261
ethyl 4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 118313610
ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate
CID 139315229
ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 20913925
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate (CID 3833880) is ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1NCCOC.
What is the InChIKey of ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is OBPYZVROYLYZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-4-17-10(15)8-7-13-11(18-3)14-9(8)12-5-6-16-2/h7H,4-6H2,1-3H3,(H,12,13,14).
What are the key properties of ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 271.34 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 3833880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).