N-benzyl-2-methanimidoylpyrimidine-5-carboxamide

C13H12N4O — CID 117072118

IUPACN-benzyl-2-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1ncc(C(=O)NCc2ccccc2)cn1
InChIInChI=1S/C13H12N4O/c14-6-12-15-8-11(9-16-12)13(18)17-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2,(H,17,18)/b14-6+
InChIKeyLOHVEJATQLMRBB-MKMNVTDBSA-N
MW240.27 g/mol
LogP1.40
Rot. Bonds4

About N-benzyl-2-methanimidoylpyrimidine-5-carboxamide

N-benzyl-2-methanimidoylpyrimidine-5-carboxamide (PubChem CID 117072118) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is N-benzyl-2-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-methanimidoylpyrimidine-5-carboxamide
PubChem CID117072118
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC NameN-benzyl-2-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1ncc(C(=O)NCc2ccccc2)cn1
InChIInChI=1S/C13H12N4O/c14-6-12-15-8-11(9-16-12)13(18)17-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2,(H,17,18)/b14-6+
InChIKeyLOHVEJATQLMRBB-MKMNVTDBSA-N
XLogP1.40
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-benzyl-2-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-methanimidoylpyrimidine-5-carboxamide (CID 117072118) is N-benzyl-2-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1ncc(C(=O)NCc2ccccc2)cn1.
What is the InChIKey of N-benzyl-2-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is LOHVEJATQLMRBB-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H12N4O/c14-6-12-15-8-11(9-16-12)13(18)17-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2,(H,17,18)/b14-6+.
What are the key properties of N-benzyl-2-methanimidoylpyrimidine-5-carboxamide?
N-benzyl-2-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 240.27 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 117072118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).