N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide

C12H14N4O4S — CID 135831406

IUPACN-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
SMILESCOCCSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1
InChIInChI=1S/C12H14N4O4S/c1-19-5-6-21-12-15-9(13)8(11(18)16-12)14-10(17)7-3-2-4-20-7/h2-4H,5-6H2,1H3,(H,14,17)(H3,13,15,16,18)
InChIKeyUPSOQAFXDNWHEP-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.94
Rot. Bonds6

About N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide

N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide (PubChem CID 135831406) has the molecular formula C12H14N4O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
PubChem CID135831406
Molecular FormulaC12H14N4O4S
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC NameN-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
SMILESCOCCSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1
InChIInChI=1S/C12H14N4O4S/c1-19-5-6-21-12-15-9(13)8(11(18)16-12)14-10(17)7-3-2-4-20-7/h2-4H,5-6H2,1H3,(H,14,17)(H3,13,15,16,18)
InChIKeyUPSOQAFXDNWHEP-UHFFFAOYSA-N
XLogP0.94
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The IUPAC name of N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide (CID 135831406) is N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide is COCCSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1.
What is the InChIKey of N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The InChIKey is UPSOQAFXDNWHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-19-5-6-21-12-15-9(13)8(11(18)16-12)14-10(17)7-3-2-4-20-7/h2-4H,5-6H2,1H3,(H,14,17)(H3,13,15,16,18).
What are the key properties of N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 310.33 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 135831406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).