5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione

C19H24N4O3 — CID 135398909

IUPAC5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
SMILESC/C(=N\N1CCCCCC1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C19H24N4O3/c1-13-9-5-6-10-15(13)23-18(25)16(17(24)20-19(23)26)14(2)21-22-11-7-3-4-8-12-22/h5-6,9-10,25H,3-4,7-8,11-12H2,1-2H3,(H,20,24,26)/b21-14+
InChIKeyHZVGYINVGUDZDJ-KGENOOAVSA-N
MW356.43 g/mol
LogP2.14
Rot. Bonds3

About 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione

5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione (PubChem CID 135398909) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
PubChem CID135398909
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
SMILESC/C(=N\N1CCCCCC1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C19H24N4O3/c1-13-9-5-6-10-15(13)23-18(25)16(17(24)20-19(23)26)14(2)21-22-11-7-3-4-8-12-22/h5-6,9-10,25H,3-4,7-8,11-12H2,1-2H3,(H,20,24,26)/b21-14+
InChIKeyHZVGYINVGUDZDJ-KGENOOAVSA-N
XLogP2.14
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
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-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione (CID 135398909) is 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione is C/C(=N\N1CCCCCC1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is HZVGYINVGUDZDJ-KGENOOAVSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-13-9-5-6-10-15(13)23-18(25)16(17(24)20-19(23)26)14(2)21-22-11-7-3-4-8-12-22/h5-6,9-10,25H,3-4,7-8,11-12H2,1-2H3,(H,20,24,26)/b21-14+.
What are the key properties of 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 356.43 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 135398909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).