2-[(dimethylamino)methyl]-6-(2-methylprop-2-enimidoyl)-4-(2-methylpyrimidin-5-yl)-N-prop-2-enylaniline

C21H27N5 — CID 166992136

IUPAC2-[(dimethylamino)methyl]-6-(2-methylprop-2-enimidoyl)-4-(2-methylpyrimidin-5-yl)-N-prop-2-enylaniline
SMILES[H]/N=C(\C(=C)C)c1cc(-c2cnc(C)nc2)cc(CN(C)C)c1NCC=C
InChIInChI=1S/C21H27N5/c1-7-8-23-21-17(13-26(5)6)9-16(10-19(21)20(22)14(2)3)18-11-24-15(4)25-12-18/h7,9-12,22-23H,1-2,8,13H2,3-6H3/b22-20+
InChIKeyVZNQJGWYWQLURH-LSDHQDQOSA-N
MW349.48 g/mol
LogP4.06
Rot. Bonds8

About 2-[(dimethylamino)methyl]-6-(2-methylprop-2-enimidoyl)-4-(2-methylpyrimidin-5-yl)-N-prop-2-enylaniline

2-[(dimethylamino)methyl]-6-(2-methylprop-2-enimidoyl)-4-(2-methylpyrimidin-5-yl)-N-prop-2-enylaniline (PubChem CID 166992136) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-6-(2-methylprop-2-enimidoyl)-4-(2-methylpyrimidin-5-yl)-N-prop-2-enylaniline.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-6-(2-methylprop-2-enimidoyl)-4-(2-methylpyrimidin-5-yl)-N-prop-2-enylaniline
PubChem CID166992136
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name2-[(dimethylamino)methyl]-6-(2-methylprop-2-enimidoyl)-4-(2-methylpyrimidin-5-yl)-N-prop-2-enylaniline
SMILES[H]/N=C(\C(=C)C)c1cc(-c2cnc(C)nc2)cc(CN(C)C)c1NCC=C
InChIInChI=1S/C21H27N5/c1-7-8-23-21-17(13-26(5)6)9-16(10-19(21)20(22)14(2)3)18-11-24-15(4)25-12-18/h7,9-12,22-23H,1-2,8,13H2,3-6H3/b22-20+
InChIKeyVZNQJGWYWQLURH-LSDHQDQOSA-N
XLogP4.06
TPSA64.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-6-(2-methylprop-2-enimidoyl)-4-(2-methylpyrimidin-5-yl)-N-prop-2-enylaniline?
The IUPAC name of 2-[(dimethylamino)methyl]-6-(2-methylprop-2-enimidoyl)-4-(2-methylpyrimidin-5-yl)-N-prop-2-enylaniline (CID 166992136) is 2-[(dimethylamino)methyl]-6-(2-methylprop-2-enimidoyl)-4-(2-methylpyrimidin-5-yl)-N-prop-2-enylaniline.
What is the SMILES notation for 2-[(dimethylamino)methyl]-6-(2-methylprop-2-enimidoyl)-4-(2-methylpyrimidin-5-yl)-N-prop-2-enylaniline?
The canonical SMILES for 2-[(dimethylamino)methyl]-6-(2-methylprop-2-enimidoyl)-4-(2-methylpyrimidin-5-yl)-N-prop-2-enylaniline is [H]/N=C(\C(=C)C)c1cc(-c2cnc(C)nc2)cc(CN(C)C)c1NCC=C.
What is the InChIKey of 2-[(dimethylamino)methyl]-6-(2-methylprop-2-enimidoyl)-4-(2-methylpyrimidin-5-yl)-N-prop-2-enylaniline?
The InChIKey is VZNQJGWYWQLURH-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H27N5/c1-7-8-23-21-17(13-26(5)6)9-16(10-19(21)20(22)14(2)3)18-11-24-15(4)25-12-18/h7,9-12,22-23H,1-2,8,13H2,3-6H3/b22-20+.
What are the key properties of 2-[(dimethylamino)methyl]-6-(2-methylprop-2-enimidoyl)-4-(2-methylpyrimidin-5-yl)-N-prop-2-enylaniline?
2-[(dimethylamino)methyl]-6-(2-methylprop-2-enimidoyl)-4-(2-methylpyrimidin-5-yl)-N-prop-2-enylaniline has a molecular weight of 349.48 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-6-(2-methylprop-2-enimidoyl)-4-(2-methylpyrimidin-5-yl)-N-prop-2-enylaniline is sourced from PubChem (CID 166992136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).