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

C14H21N3O4S — CID 67983089

IUPACethyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)CCN(C)c1nc(SC)ncc1C(=O)OCC
InChIInChI=1S/C14H21N3O4S/c1-5-20-11(18)7-8-17(3)12-10(13(19)21-6-2)9-15-14(16-12)22-4/h9H,5-8H2,1-4H3
InChIKeyANTIVYWHBGAYPP-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.76
Rot. Bonds8

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

ethyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 67983089) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is ethyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID67983089
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Nameethyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)CCN(C)c1nc(SC)ncc1C(=O)OCC
InChIInChI=1S/C14H21N3O4S/c1-5-20-11(18)7-8-17(3)12-10(13(19)21-6-2)9-15-14(16-12)22-4/h9H,5-8H2,1-4H3
InChIKeyANTIVYWHBGAYPP-UHFFFAOYSA-N
XLogP1.76
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 54183376
ethyl 4-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-2-ethylsulfanylpyrimidine-5-carboxylate
CID 54336549
ethyl 2-[(3-ethoxy-3-oxopropyl)-methylamino]-6,7-difluoroquinoline-3-carboxylate
CID 11728248
ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 171547149
ethyl 3-[(3,5-difluoro-2-pyridinyl)-methylamino]propanoate
CID 112676422
ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 136661145
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108773745
ethyl 3-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]propanoate
CID 79718648
ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
CID 11086989
ethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171674071
ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate (CID 67983089) is ethyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)CCN(C)c1nc(SC)ncc1C(=O)OCC.
What is the InChIKey of ethyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is ANTIVYWHBGAYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-5-20-11(18)7-8-17(3)12-10(13(19)21-6-2)9-15-14(16-12)22-4/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 1.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 67983089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).