(E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one

C26H29N5O — CID 122348483

IUPAC(E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)/C=C/c4ccccc4C)CC3)n2)cc1
InChIInChI=1S/C26H29N5O/c1-19-8-11-23(12-9-19)28-26-27-21(3)18-24(29-26)30-14-16-31(17-15-30)25(32)13-10-22-7-5-4-6-20(22)2/h4-13,18H,14-17H2,1-3H3,(H,27,28,29)/b13-10+
InChIKeyJUPWMHQCFLCXOY-JLHYYAGUSA-N
MW427.55 g/mol
LogP4.51
Rot. Bonds5

About (E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one

(E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one (PubChem CID 122348483) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is (E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
PubChem CID122348483
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name(E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)/C=C/c4ccccc4C)CC3)n2)cc1
InChIInChI=1S/C26H29N5O/c1-19-8-11-23(12-9-19)28-26-27-21(3)18-24(29-26)30-14-16-31(17-15-30)25(32)13-10-22-7-5-4-6-20(22)2/h4-13,18H,14-17H2,1-3H3,(H,27,28,29)/b13-10+
InChIKeyJUPWMHQCFLCXOY-JLHYYAGUSA-N
XLogP4.51
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.51
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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Related Compounds

(E)-3-(4-methoxyphenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122348442
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122348431
(3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047662
(E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 122338087
(3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121090329
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
N-(2,4-dimethylphenyl)-4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53047710
furan-2-yl-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047675
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 122348463
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122348394

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one (CID 122348483) is (E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one is Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)/C=C/c4ccccc4C)CC3)n2)cc1.
What is the InChIKey of (E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?
The InChIKey is JUPWMHQCFLCXOY-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H29N5O/c1-19-8-11-23(12-9-19)28-26-27-21(3)18-24(29-26)30-14-16-31(17-15-30)25(32)13-10-22-7-5-4-6-20(22)2/h4-13,18H,14-17H2,1-3H3,(H,27,28,29)/b13-10+.
What are the key properties of (E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?
(E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 427.55 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 122348483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).