ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate

C13H19N3O4S — CID 54183376

IUPACethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)CCNc1nc(SC)ncc1C(=O)OCC
InChIInChI=1S/C13H19N3O4S/c1-4-19-10(17)6-7-14-11-9(12(18)20-5-2)8-15-13(16-11)21-3/h8H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyPDKWIIOUATWJFH-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.74
Rot. Bonds8

About ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 54183376) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID54183376
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Nameethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)CCNc1nc(SC)ncc1C(=O)OCC
InChIInChI=1S/C13H19N3O4S/c1-4-19-10(17)6-7-14-11-9(12(18)20-5-2)8-15-13(16-11)21-3/h8H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyPDKWIIOUATWJFH-UHFFFAOYSA-N
XLogP1.74
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 3833880
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-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 67983089
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate
CID 139315229
dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 9151261
ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate
CID 174635272

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate (CID 54183376) is ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)CCNc1nc(SC)ncc1C(=O)OCC.
What is the InChIKey of ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is PDKWIIOUATWJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-4-19-10(17)6-7-14-11-9(12(18)20-5-2)8-15-13(16-11)21-3/h8H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 54183376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).