(E)-N-[2-(benzylamino)-1-(5-methylpyrimidin-2-yl)-2-oxoethyl]-N-cyclopropyl-4-(4-methylphenyl)-4-oxobut-2-enamide

C28H28N4O3 — CID 155521770

IUPAC(E)-N-[2-(benzylamino)-1-(5-methylpyrimidin-2-yl)-2-oxoethyl]-N-cyclopropyl-4-(4-methylphenyl)-4-oxobut-2-enamide
SMILESCc1ccc(C(=O)/C=C/C(=O)N(C2CC2)C(C(=O)NCc2ccccc2)c2ncc(C)cn2)cc1
InChIInChI=1S/C28H28N4O3/c1-19-8-10-22(11-9-19)24(33)14-15-25(34)32(23-12-13-23)26(27-29-16-20(2)17-30-27)28(35)31-18-21-6-4-3-5-7-21/h3-11,14-17,23,26H,12-13,18H2,1-2H3,(H,31,35)/b15-14+
InChIKeyZMLWDTSYBVZHLZ-CCEZHUSRSA-N
MW468.56 g/mol
LogP3.88
Rot. Bonds9

About (E)-N-[2-(benzylamino)-1-(5-methylpyrimidin-2-yl)-2-oxoethyl]-N-cyclopropyl-4-(4-methylphenyl)-4-oxobut-2-enamide

(E)-N-[2-(benzylamino)-1-(5-methylpyrimidin-2-yl)-2-oxoethyl]-N-cyclopropyl-4-(4-methylphenyl)-4-oxobut-2-enamide (PubChem CID 155521770) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is (E)-N-[2-(benzylamino)-1-(5-methylpyrimidin-2-yl)-2-oxoethyl]-N-cyclopropyl-4-(4-methylphenyl)-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(benzylamino)-1-(5-methylpyrimidin-2-yl)-2-oxoethyl]-N-cyclopropyl-4-(4-methylphenyl)-4-oxobut-2-enamide
PubChem CID155521770
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name(E)-N-[2-(benzylamino)-1-(5-methylpyrimidin-2-yl)-2-oxoethyl]-N-cyclopropyl-4-(4-methylphenyl)-4-oxobut-2-enamide
SMILESCc1ccc(C(=O)/C=C/C(=O)N(C2CC2)C(C(=O)NCc2ccccc2)c2ncc(C)cn2)cc1
InChIInChI=1S/C28H28N4O3/c1-19-8-10-22(11-9-19)24(33)14-15-25(34)32(23-12-13-23)26(27-29-16-20(2)17-30-27)28(35)31-18-21-6-4-3-5-7-21/h3-11,14-17,23,26H,12-13,18H2,1-2H3,(H,31,35)/b15-14+
InChIKeyZMLWDTSYBVZHLZ-CCEZHUSRSA-N
XLogP3.88
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(benzylamino)-1-(5-methylpyrimidin-2-yl)-2-oxoethyl]-N-cyclopropyl-4-(4-methylphenyl)-4-oxobut-2-enamide?
The IUPAC name of (E)-N-[2-(benzylamino)-1-(5-methylpyrimidin-2-yl)-2-oxoethyl]-N-cyclopropyl-4-(4-methylphenyl)-4-oxobut-2-enamide (CID 155521770) is (E)-N-[2-(benzylamino)-1-(5-methylpyrimidin-2-yl)-2-oxoethyl]-N-cyclopropyl-4-(4-methylphenyl)-4-oxobut-2-enamide.
What is the SMILES notation for (E)-N-[2-(benzylamino)-1-(5-methylpyrimidin-2-yl)-2-oxoethyl]-N-cyclopropyl-4-(4-methylphenyl)-4-oxobut-2-enamide?
The canonical SMILES for (E)-N-[2-(benzylamino)-1-(5-methylpyrimidin-2-yl)-2-oxoethyl]-N-cyclopropyl-4-(4-methylphenyl)-4-oxobut-2-enamide is Cc1ccc(C(=O)/C=C/C(=O)N(C2CC2)C(C(=O)NCc2ccccc2)c2ncc(C)cn2)cc1.
What is the InChIKey of (E)-N-[2-(benzylamino)-1-(5-methylpyrimidin-2-yl)-2-oxoethyl]-N-cyclopropyl-4-(4-methylphenyl)-4-oxobut-2-enamide?
The InChIKey is ZMLWDTSYBVZHLZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-19-8-10-22(11-9-19)24(33)14-15-25(34)32(23-12-13-23)26(27-29-16-20(2)17-30-27)28(35)31-18-21-6-4-3-5-7-21/h3-11,14-17,23,26H,12-13,18H2,1-2H3,(H,31,35)/b15-14+.
What are the key properties of (E)-N-[2-(benzylamino)-1-(5-methylpyrimidin-2-yl)-2-oxoethyl]-N-cyclopropyl-4-(4-methylphenyl)-4-oxobut-2-enamide?
(E)-N-[2-(benzylamino)-1-(5-methylpyrimidin-2-yl)-2-oxoethyl]-N-cyclopropyl-4-(4-methylphenyl)-4-oxobut-2-enamide has a molecular weight of 468.56 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(benzylamino)-1-(5-methylpyrimidin-2-yl)-2-oxoethyl]-N-cyclopropyl-4-(4-methylphenyl)-4-oxobut-2-enamide is sourced from PubChem (CID 155521770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).