6-(benzylamino)-5-[(E)-methoxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione

C15H18N4O3 — CID 142733469

IUPAC6-(benzylamino)-5-[(E)-methoxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCO/N=C/c1c(NCc2ccccc2)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H18N4O3/c1-18-13(16-9-11-7-5-4-6-8-11)12(10-17-22-3)14(20)19(2)15(18)21/h4-8,10,16H,9H2,1-3H3/b17-10+
InChIKeyNFPLHNDLRFNXIG-LICLKQGHSA-N
MW302.33 g/mol
LogP0.68
Rot. Bonds5

About 6-(benzylamino)-5-[(E)-methoxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione

6-(benzylamino)-5-[(E)-methoxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 142733469) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 6-(benzylamino)-5-[(E)-methoxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(benzylamino)-5-[(E)-methoxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID142733469
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name6-(benzylamino)-5-[(E)-methoxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCO/N=C/c1c(NCc2ccccc2)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H18N4O3/c1-18-13(16-9-11-7-5-4-6-8-11)12(10-17-22-3)14(20)19(2)15(18)21/h4-8,10,16H,9H2,1-3H3/b17-10+
InChIKeyNFPLHNDLRFNXIG-LICLKQGHSA-N
XLogP0.68
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-5-[(E)-methoxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-(benzylamino)-5-[(E)-methoxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione (CID 142733469) is 6-(benzylamino)-5-[(E)-methoxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-(benzylamino)-5-[(E)-methoxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-(benzylamino)-5-[(E)-methoxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione is CO/N=C/c1c(NCc2ccccc2)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-(benzylamino)-5-[(E)-methoxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is NFPLHNDLRFNXIG-LICLKQGHSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-18-13(16-9-11-7-5-4-6-8-11)12(10-17-22-3)14(20)19(2)15(18)21/h4-8,10,16H,9H2,1-3H3/b17-10+.
What are the key properties of 6-(benzylamino)-5-[(E)-methoxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione?
6-(benzylamino)-5-[(E)-methoxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 302.33 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-5-[(E)-methoxyiminomethyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 142733469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).