ethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C12H21N3O3S — CID 66227241

IUPACethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSCC(C)CN)NC(=O)NC1
InChIInChI=1S/C12H21N3O3S/c1-3-18-11(16)9-5-14-12(17)15-10(9)7-19-6-8(2)4-13/h8H,3-7,13H2,1-2H3,(H2,14,15,17)
InChIKeyANFFTKFKGVOULJ-UHFFFAOYSA-N
MW287.39 g/mol
LogP0.44
Rot. Bonds7

About ethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 66227241) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is ethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID66227241
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Nameethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSCC(C)CN)NC(=O)NC1
InChIInChI=1S/C12H21N3O3S/c1-3-18-11(16)9-5-14-12(17)15-10(9)7-19-6-8(2)4-13/h8H,3-7,13H2,1-2H3,(H2,14,15,17)
InChIKeyANFFTKFKGVOULJ-UHFFFAOYSA-N
XLogP0.44
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methylsulfanyl]propanoic acid
CID 43092731
ethyl 6-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9487277
ethyl 6-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31523890
bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 27922681
ethyl 6-(azocan-1-ium-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8550075
ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33055290
ethyl 6-[(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46811191
ethyl 6-[[[2-methyl-1-(4-propylphenyl)propyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46615054
ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8749857
ethyl 6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24681471
ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 38862737
[(1S)-1-(2-chlorophenyl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]azanium
CID 8710360

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 66227241) is ethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSCC(C)CN)NC(=O)NC1.
What is the InChIKey of ethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ANFFTKFKGVOULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-3-18-11(16)9-5-14-12(17)15-10(9)7-19-6-8(2)4-13/h8H,3-7,13H2,1-2H3,(H2,14,15,17).
What are the key properties of ethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 287.39 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-amino-2-methylpropyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 66227241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).