N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide

C16H18N4O — CID 108746164

IUPACN-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cccc(Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C16H18N4O/c1-10(2)15(21)19-13-6-5-7-14(9-13)20-16-17-11(3)8-12(4)18-16/h5-9H,1H2,2-4H3,(H,19,21)(H,17,18,20)
InChIKeyWPLMHRZJYASQDZ-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.35
Rot. Bonds4

About N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide

N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide (PubChem CID 108746164) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide
PubChem CID108746164
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC NameN-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cccc(Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C16H18N4O/c1-10(2)15(21)19-13-6-5-7-14(9-13)20-16-17-11(3)8-12(4)18-16/h5-9H,1H2,2-4H3,(H,19,21)(H,17,18,20)
InChIKeyWPLMHRZJYASQDZ-UHFFFAOYSA-N
XLogP3.35
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide (CID 108746164) is N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1cccc(Nc2nc(C)cc(C)n2)c1.
What is the InChIKey of N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide?
The InChIKey is WPLMHRZJYASQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-10(2)15(21)19-13-6-5-7-14(9-13)20-16-17-11(3)8-12(4)18-16/h5-9H,1H2,2-4H3,(H,19,21)(H,17,18,20).
What are the key properties of N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide?
N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide has a molecular weight of 282.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 108746164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).