methyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate

C13H14N4O5S — CID 135538167

IUPACmethyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1
InChIInChI=1S/C13H14N4O5S/c1-6(12(20)21-2)23-13-16-9(14)8(11(19)17-13)15-10(18)7-4-3-5-22-7/h3-6H,1-2H3,(H,15,18)(H3,14,16,17,19)
InChIKeyYSUBMOJLTLUBOB-UHFFFAOYSA-N
MW338.35 g/mol
LogP0.85
Rot. Bonds5

About methyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate

methyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate (PubChem CID 135538167) has the molecular formula C13H14N4O5S and a molecular weight of 338.35 g/mol. Its IUPAC name is methyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
PubChem CID135538167
Molecular FormulaC13H14N4O5S
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Namemethyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1
InChIInChI=1S/C13H14N4O5S/c1-6(12(20)21-2)23-13-16-9(14)8(11(19)17-13)15-10(18)7-4-3-5-22-7/h3-6H,1-2H3,(H,15,18)(H3,14,16,17,19)
InChIKeyYSUBMOJLTLUBOB-UHFFFAOYSA-N
XLogP0.85
TPSA140.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 860102
N-(4-amino-2-((2-hydroxyethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)furan-2-carboxamide
CID 135831405
N-(2-furylmethyl)-2-[(4-hydroxy-6-oxo-5-propyl-1,6-dihydropyrimidin-2-yl)thio]acetamide
CID 5058790
Ethyl 2-(furan-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 4576653
Benzyl 2-((4-amino-5-(furan-2-carboxamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetate
CID 135449175
N-(4-amino-6-oxo-2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-1,6-dihydropyrimidin-5-yl)furan-2-carboxamide
CID 135463297
N-(4-amino-2-(methylthio)-6-oxo-1,6-dihydropyrimidin-5-yl)-5-bromofuran-2-carboxamide
CID 135701170
N-(2-((2-((4-acetamidophenyl)amino)-2-oxoethyl)thio)-4-amino-6-oxo-1,6-dihydropyrimidin-5-yl)furan-2-carboxamide
CID 135900555
2-((4-Amino-5-(furan-2-carboxamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetic acid
CID 135701157
2-[(5-ethyl-4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-(2-furylmethyl)acetamide
CID 3244369
methyl N,N'-bis(furan-2-carbonyl)carbamimidothioate
CID 51032933
N-(furan-2-ylmethyl)-2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135404091

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate (CID 135538167) is methyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate is COC(=O)C(C)Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1.
What is the InChIKey of methyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The InChIKey is YSUBMOJLTLUBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5S/c1-6(12(20)21-2)23-13-16-9(14)8(11(19)17-13)15-10(18)7-4-3-5-22-7/h3-6H,1-2H3,(H,15,18)(H3,14,16,17,19).
What are the key properties of methyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
methyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate has a molecular weight of 338.35 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 135538167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).