1-benzyl-5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C18H17N3O4 — CID 663325

IUPAC1-benzyl-5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESC/C(=N\Cc1ccco1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H17N3O4/c1-12(19-10-14-8-5-9-25-14)15-16(22)20-18(24)21(17(15)23)11-13-6-3-2-4-7-13/h2-9,23H,10-11H2,1H3,(H,20,22,24)/b19-12+
InChIKeyQXBWDRDXMKRANT-XDHOZWIPSA-N
MW339.35 g/mol
LogP1.89
Rot. Bonds5

About 1-benzyl-5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-benzyl-5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 663325) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-benzyl-5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID663325
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-benzyl-5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESC/C(=N\Cc1ccco1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H17N3O4/c1-12(19-10-14-8-5-9-25-14)15-16(22)20-18(24)21(17(15)23)11-13-6-3-2-4-7-13/h2-9,23H,10-11H2,1H3,(H,20,22,24)/b19-12+
InChIKeyQXBWDRDXMKRANT-XDHOZWIPSA-N
XLogP1.89
TPSA100.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 663325) is 1-benzyl-5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is C/C(=N\Cc1ccco1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-benzyl-5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is QXBWDRDXMKRANT-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12(19-10-14-8-5-9-25-14)15-16(22)20-18(24)21(17(15)23)11-13-6-3-2-4-7-13/h2-9,23H,10-11H2,1H3,(H,20,22,24)/b19-12+.
What are the key properties of 1-benzyl-5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-benzyl-5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 339.35 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 663325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).