4-anilino-N-benzyl-N-[(E)-but-2-enyl]-2-methylpyrimidine-5-carboxamide;methyl hydrogen carbonate

C25H28N4O4 — CID 174224326

IUPAC4-anilino-N-benzyl-N-[(E)-but-2-enyl]-2-methylpyrimidine-5-carboxamide;methyl hydrogen carbonate
SMILESC/C=C/CN(Cc1ccccc1)C(=O)c1cnc(C)nc1Nc1ccccc1.COC(=O)O
InChIInChI=1S/C23H24N4O.C2H4O3/c1-3-4-15-27(17-19-11-7-5-8-12-19)23(28)21-16-24-18(2)25-22(21)26-20-13-9-6-10-14-20;1-5-2(3)4/h3-14,16H,15,17H2,1-2H3,(H,24,25,26);1H3,(H,3,4)/b4-3+;
InChIKeyLWKINICRLHIURE-BJILWQEISA-N
MW448.52 g/mol
LogP5.06
Rot. Bonds7

About 4-anilino-N-benzyl-N-[(E)-but-2-enyl]-2-methylpyrimidine-5-carboxamide;methyl hydrogen carbonate

4-anilino-N-benzyl-N-[(E)-but-2-enyl]-2-methylpyrimidine-5-carboxamide;methyl hydrogen carbonate (PubChem CID 174224326) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-anilino-N-benzyl-N-[(E)-but-2-enyl]-2-methylpyrimidine-5-carboxamide;methyl hydrogen carbonate.

Molecular Properties

Compound Name4-anilino-N-benzyl-N-[(E)-but-2-enyl]-2-methylpyrimidine-5-carboxamide;methyl hydrogen carbonate
PubChem CID174224326
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name4-anilino-N-benzyl-N-[(E)-but-2-enyl]-2-methylpyrimidine-5-carboxamide;methyl hydrogen carbonate
SMILESC/C=C/CN(Cc1ccccc1)C(=O)c1cnc(C)nc1Nc1ccccc1.COC(=O)O
InChIInChI=1S/C23H24N4O.C2H4O3/c1-3-4-15-27(17-19-11-7-5-8-12-19)23(28)21-16-24-18(2)25-22(21)26-20-13-9-6-10-14-20;1-5-2(3)4/h3-14,16H,15,17H2,1-2H3,(H,24,25,26);1H3,(H,3,4)/b4-3+;
InChIKeyLWKINICRLHIURE-BJILWQEISA-N
XLogP5.06
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-benzyl-N-[(E)-but-2-enyl]-2-methylpyrimidine-5-carboxamide;methyl hydrogen carbonate?
The IUPAC name of 4-anilino-N-benzyl-N-[(E)-but-2-enyl]-2-methylpyrimidine-5-carboxamide;methyl hydrogen carbonate (CID 174224326) is 4-anilino-N-benzyl-N-[(E)-but-2-enyl]-2-methylpyrimidine-5-carboxamide;methyl hydrogen carbonate.
What is the SMILES notation for 4-anilino-N-benzyl-N-[(E)-but-2-enyl]-2-methylpyrimidine-5-carboxamide;methyl hydrogen carbonate?
The canonical SMILES for 4-anilino-N-benzyl-N-[(E)-but-2-enyl]-2-methylpyrimidine-5-carboxamide;methyl hydrogen carbonate is C/C=C/CN(Cc1ccccc1)C(=O)c1cnc(C)nc1Nc1ccccc1.COC(=O)O.
What is the InChIKey of 4-anilino-N-benzyl-N-[(E)-but-2-enyl]-2-methylpyrimidine-5-carboxamide;methyl hydrogen carbonate?
The InChIKey is LWKINICRLHIURE-BJILWQEISA-N. The full InChI is InChI=1S/C23H24N4O.C2H4O3/c1-3-4-15-27(17-19-11-7-5-8-12-19)23(28)21-16-24-18(2)25-22(21)26-20-13-9-6-10-14-20;1-5-2(3)4/h3-14,16H,15,17H2,1-2H3,(H,24,25,26);1H3,(H,3,4)/b4-3+;.
What are the key properties of 4-anilino-N-benzyl-N-[(E)-but-2-enyl]-2-methylpyrimidine-5-carboxamide;methyl hydrogen carbonate?
4-anilino-N-benzyl-N-[(E)-but-2-enyl]-2-methylpyrimidine-5-carboxamide;methyl hydrogen carbonate has a molecular weight of 448.52 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-benzyl-N-[(E)-but-2-enyl]-2-methylpyrimidine-5-carboxamide;methyl hydrogen carbonate is sourced from PubChem (CID 174224326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).