5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione

C18H17N3O4 — CID 3831941

IUPAC5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
SMILESC/C(=N\Cc1ccco1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C18H17N3O4/c1-11-6-3-4-8-14(11)21-17(23)15(16(22)20-18(21)24)12(2)19-10-13-7-5-9-25-13/h3-9,23H,10H2,1-2H3,(H,20,22,24)/b19-12+
InChIKeyFBGBCKTYXQQWSL-XDHOZWIPSA-N
MW339.35 g/mol
LogP2.14
Rot. Bonds4

About 5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione

5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione (PubChem CID 3831941) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
PubChem CID3831941
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
SMILESC/C(=N\Cc1ccco1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C18H17N3O4/c1-11-6-3-4-8-14(11)21-17(23)15(16(22)20-18(21)24)12(2)19-10-13-7-5-9-25-13/h3-9,23H,10H2,1-2H3,(H,20,22,24)/b19-12+
InChIKeyFBGBCKTYXQQWSL-XDHOZWIPSA-N
XLogP2.14
TPSA100.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.14
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 5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione (CID 3831941) is 5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione is C/C(=N\Cc1ccco1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is FBGBCKTYXQQWSL-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-11-6-3-4-8-14(11)21-17(23)15(16(22)20-18(21)24)12(2)19-10-13-7-5-9-25-13/h3-9,23H,10H2,1-2H3,(H,20,22,24)/b19-12+.
What are the key properties of 5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 339.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3831941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).