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

C26H30N4O — CID 108771243

IUPAC(E)-3-(4-tert-butylphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H30N4O/c1-6-20-10-13-22(29-24-15-18(2)27-17-28-24)16-23(20)30-25(31)14-9-19-7-11-21(12-8-19)26(3,4)5/h7-17H,6H2,1-5H3,(H,30,31)(H,27,28,29)/b14-9+
InChIKeyTZKLAXADZQXASE-NTEUORMPSA-N
MW414.55 g/mol
LogP6.04
Rot. Bonds6

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

(E)-3-(4-tert-butylphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide (PubChem CID 108771243) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
PubChem CID108771243
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H30N4O/c1-6-20-10-13-22(29-24-15-18(2)27-17-28-24)16-23(20)30-25(31)14-9-19-7-11-21(12-8-19)26(3,4)5/h7-17H,6H2,1-5H3,(H,30,31)(H,27,28,29)/b14-9+
InChIKeyTZKLAXADZQXASE-NTEUORMPSA-N
XLogP6.04
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.04
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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Related Compounds

(E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 108771250
(E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 108771246
(E)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108749409
4-chloro-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108771194
3-(4-tert-butylphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 3637255
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide
CID 108810270
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
CID 108771190
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2,6-dimethoxybenzamide
CID 108771191
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]acetamide
CID 108811616
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-phenoxyacetamide
CID 108749320
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-benzoxazole-5-carboxamide
CID 108811736
5-bromo-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]furan-2-carboxamide
CID 108771216

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide (CID 108771243) is (E)-3-(4-tert-butylphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide is CCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The InChIKey is TZKLAXADZQXASE-NTEUORMPSA-N. The full InChI is InChI=1S/C26H30N4O/c1-6-20-10-13-22(29-24-15-18(2)27-17-28-24)16-23(20)30-25(31)14-9-19-7-11-21(12-8-19)26(3,4)5/h7-17H,6H2,1-5H3,(H,30,31)(H,27,28,29)/b14-9+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide has a molecular weight of 414.55 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 108771243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).