(E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide

C26H30N6O2 — CID 22378945

IUPAC(E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)/C=C/c2ccccc2)c1C
InChIInChI=1S/C26H30N6O2/c1-19-24(29-17-15-27-20(2)33)31-26(22-11-7-4-8-12-22)32-25(19)30-18-16-28-23(34)14-13-21-9-5-3-6-10-21/h3-14H,15-18H2,1-2H3,(H,27,33)(H,28,34)(H2,29,30,31,32)/b14-13+
InChIKeyRXIMFKWYPSCFMS-BUHFOSPRSA-N
MW458.57 g/mol
LogP3.24
Rot. Bonds11

About (E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide

(E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide (PubChem CID 22378945) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is (E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide
PubChem CID22378945
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name(E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)/C=C/c2ccccc2)c1C
InChIInChI=1S/C26H30N6O2/c1-19-24(29-17-15-27-20(2)33)31-26(22-11-7-4-8-12-22)32-25(19)30-18-16-28-23(34)14-13-21-9-5-3-6-10-21/h3-14H,15-18H2,1-2H3,(H,27,33)(H,28,34)(H2,29,30,31,32)/b14-13+
InChIKeyRXIMFKWYPSCFMS-BUHFOSPRSA-N
XLogP3.24
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide with MolForge

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Related Compounds

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide
CID 68535317
(E)-N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-3-(2,3,4-trifluorophenyl)prop-2-enamide
CID 68535310
N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-methylsulfonylbenzamide
CID 22378852
(E)-N-[2-[[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]amino]ethyl]-3-pyridin-2-ylprop-2-enamide
CID 22379022
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylacetamide
CID 22353370
N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 22378882
N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-cyclohexylbenzamide
CID 68537128
N-[2-[[6-chloro-5-methyl-2-(4-methylphenyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 142259333
N-[2-[(6-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]ethyl]acetamide
CID 10108600
N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 22379033
N-[2-(methylamino)ethyl]-3-phenylprop-2-enamide
CID 76948085

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide (CID 22378945) is (E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide is CC(=O)NCCNc1nc(-c2ccccc2)nc(NCCNC(=O)/C=C/c2ccccc2)c1C.
What is the InChIKey of (E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide?
The InChIKey is RXIMFKWYPSCFMS-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-19-24(29-17-15-27-20(2)33)31-26(22-11-7-4-8-12-22)32-25(19)30-18-16-28-23(34)14-13-21-9-5-3-6-10-21/h3-14H,15-18H2,1-2H3,(H,27,33)(H,28,34)(H2,29,30,31,32)/b14-13+.
What are the key properties of (E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide has a molecular weight of 458.57 g/mol, XLogP of 3.24, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 22378945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).