(E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide

C24H26N4O3 — CID 108771246

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H26N4O3/c1-5-18-8-9-19(27-23-12-16(2)25-15-26-23)14-20(18)28-24(29)11-7-17-6-10-21(30-3)22(13-17)31-4/h6-15H,5H2,1-4H3,(H,28,29)(H,25,26,27)/b11-7+
InChIKeyALCRFZLHDDMITM-YRNVUSSQSA-N
MW418.50 g/mol
LogP4.76
Rot. Bonds8

About (E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide (PubChem CID 108771246) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
PubChem CID108771246
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H26N4O3/c1-5-18-8-9-19(27-23-12-16(2)25-15-26-23)14-20(18)28-24(29)11-7-17-6-10-21(30-3)22(13-17)31-4/h6-15H,5H2,1-4H3,(H,28,29)(H,25,26,27)/b11-7+
InChIKeyALCRFZLHDDMITM-YRNVUSSQSA-N
XLogP4.76
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.76
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)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 108771250
(E)-3-(4-tert-butylphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 108771243
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2,6-dimethoxybenzamide
CID 108771191
(E)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108749409
methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate
CID 108749414
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(2-prop-2-enoxyphenoxy)acetamide
CID 108771284
(E)-3-(3,4-dimethoxyphenyl)-N-(4-methyl-2-pyridinyl)prop-2-enamide
CID 6281110
4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108771306
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614
(E)-3-(3,4-dimethoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)prop-2-enamide
CID 2426610
N-(2-ethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433188
2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108749456

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide (CID 108771246) is (E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide is CCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The InChIKey is ALCRFZLHDDMITM-YRNVUSSQSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-5-18-8-9-19(27-23-12-16(2)25-15-26-23)14-20(18)28-24(29)11-7-17-6-10-21(30-3)22(13-17)31-4/h6-15H,5H2,1-4H3,(H,28,29)(H,25,26,27)/b11-7+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide has a molecular weight of 418.50 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 108771246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).