ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate

C12H18N2O3S — CID 65137342

IUPACethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CSCC(C)C)[nH]c1=O
InChIInChI=1S/C12H18N2O3S/c1-4-17-12(16)9-5-13-10(14-11(9)15)7-18-6-8(2)3/h5,8H,4,6-7H2,1-3H3,(H,13,14,15)
InChIKeyYEGOCMXMVDBZLQ-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.84
Rot. Bonds6

About ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 65137342) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID65137342
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Nameethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CSCC(C)C)[nH]c1=O
InChIInChI=1S/C12H18N2O3S/c1-4-17-12(16)9-5-13-10(14-11(9)15)7-18-6-8(2)3/h5,8H,4,6-7H2,1-3H3,(H,13,14,15)
InChIKeyYEGOCMXMVDBZLQ-UHFFFAOYSA-N
XLogP1.84
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-oxo-2-propyl-1H-pyrimidine-5-carboxylate
CID 12901694
ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 89471593
ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 66158855
methyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate
CID 65137557
ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 62022661
2-(2-methylpropylsulfanylmethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
CID 114206290
6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid
CID 65131337
2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid
CID 11595992
ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 584648
ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 168687479
ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 62022472
ethyl 6-amino-2-oxo-1H-pyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 67784776

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate (CID 65137342) is ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CSCC(C)C)[nH]c1=O.
What is the InChIKey of ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is YEGOCMXMVDBZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-4-17-12(16)9-5-13-10(14-11(9)15)7-18-6-8(2)3/h5,8H,4,6-7H2,1-3H3,(H,13,14,15).
What are the key properties of ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 270.35 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 65137342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).