1-benzyl-5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione

C19H25N3O3 — CID 3811837

IUPAC1-benzyl-5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCCCCC/N=C(\C)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H25N3O3/c1-3-4-5-9-12-20-14(2)16-17(23)21-19(25)22(18(16)24)13-15-10-7-6-8-11-15/h6-8,10-11,24H,3-5,9,12-13H2,1-2H3,(H,21,23,25)/b20-14+
InChIKeyPYJXXHFVCFRUNK-XSFVSMFZSA-N
MW343.43 g/mol
LogP2.68
Rot. Bonds8

About 1-benzyl-5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione

1-benzyl-5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 3811837) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-benzyl-5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID3811837
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-benzyl-5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCCCCC/N=C(\C)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H25N3O3/c1-3-4-5-9-12-20-14(2)16-17(23)21-19(25)22(18(16)24)13-15-10-7-6-8-11-15/h6-8,10-11,24H,3-5,9,12-13H2,1-2H3,(H,21,23,25)/b20-14+
InChIKeyPYJXXHFVCFRUNK-XSFVSMFZSA-N
XLogP2.68
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione (CID 3811837) is 1-benzyl-5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione is CCCCCC/N=C(\C)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-benzyl-5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is PYJXXHFVCFRUNK-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-3-4-5-9-12-20-14(2)16-17(23)21-19(25)22(18(16)24)13-15-10-7-6-8-11-15/h6-8,10-11,24H,3-5,9,12-13H2,1-2H3,(H,21,23,25)/b20-14+.
What are the key properties of 1-benzyl-5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione?
1-benzyl-5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 343.43 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3811837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).