(E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide

C23H25N5O2 — CID 122287352

IUPAC(E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)cc1
InChIInChI=1S/C23H25N5O2/c1-16-15-21(28(2)3)27-23(24-16)26-19-10-8-18(9-11-19)25-22(29)14-7-17-5-12-20(30-4)13-6-17/h5-15H,1-4H3,(H,25,29)(H,24,26,27)/b14-7+
InChIKeyAFQHLAJTDYPCOA-VGOFMYFVSA-N
MW403.49 g/mol
LogP4.26
Rot. Bonds7

About (E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 122287352) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID122287352
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)cc1
InChIInChI=1S/C23H25N5O2/c1-16-15-21(28(2)3)27-23(24-16)26-19-10-8-18(9-11-19)25-22(29)14-7-17-5-12-20(30-4)13-6-17/h5-15H,1-4H3,(H,25,29)(H,24,26,27)/b14-7+
InChIKeyAFQHLAJTDYPCOA-VGOFMYFVSA-N
XLogP4.26
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide
CID 121032279
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122287014
(E)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 122322027
(E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122286941
(E)-3-(4-chlorophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 122296192
(E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 790357
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-ethoxybenzamide
CID 46362597
(E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828
N-[4-(dimethylsulfamoyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3316575
1-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea
CID 122287217

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 122287352) is (E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)cc1.
What is the InChIKey of (E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is AFQHLAJTDYPCOA-VGOFMYFVSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-16-15-21(28(2)3)27-23(24-16)26-19-10-8-18(9-11-19)25-22(29)14-7-17-5-12-20(30-4)13-6-17/h5-15H,1-4H3,(H,25,29)(H,24,26,27)/b14-7+.
What are the key properties of (E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 403.49 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 122287352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).