N-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide

C14H14N4O5S — CID 135478610

IUPACN-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
SMILESCC(=O)C(Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)C(C)=O
InChIInChI=1S/C14H14N4O5S/c1-6(19)10(7(2)20)24-14-17-11(15)9(13(22)18-14)16-12(21)8-4-3-5-23-8/h3-5,10H,1-2H3,(H,16,21)(H3,15,17,18,22)
InChIKeyXASKCURKFMUMLO-UHFFFAOYSA-N
MW350.36 g/mol
LogP0.84
Rot. Bonds6

About N-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide

N-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide (PubChem CID 135478610) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is N-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
PubChem CID135478610
Molecular FormulaC14H14N4O5S
Molecular Weight350.36 g/mol
Exact Mass350.07
IUPAC NameN-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
SMILESCC(=O)C(Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)C(C)=O
InChIInChI=1S/C14H14N4O5S/c1-6(19)10(7(2)20)24-14-17-11(15)9(13(22)18-14)16-12(21)8-4-3-5-23-8/h3-5,10H,1-2H3,(H,16,21)(H3,15,17,18,22)
InChIKeyXASKCURKFMUMLO-UHFFFAOYSA-N
XLogP0.84
TPSA148.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135831409
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N-[4-amino-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
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CID 135449149
N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135701152
N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
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N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135529335
N-[4-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135480854
(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135700638
N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide
CID 135700754
N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700932
N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700688

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The IUPAC name of N-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide (CID 135478610) is N-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide is CC(=O)C(Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)C(C)=O.
What is the InChIKey of N-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The InChIKey is XASKCURKFMUMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5S/c1-6(19)10(7(2)20)24-14-17-11(15)9(13(22)18-14)16-12(21)8-4-3-5-23-8/h3-5,10H,1-2H3,(H,16,21)(H3,15,17,18,22).
What are the key properties of N-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
N-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 350.36 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 135478610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).