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

C26H29N5O2 — CID 122348442

IUPAC(E)-3-(4-methoxyphenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3cc(C)nc(Nc4ccc(C)cc4)n3)CC2)cc1
InChIInChI=1S/C26H29N5O2/c1-19-4-9-22(10-5-19)28-26-27-20(2)18-24(29-26)30-14-16-31(17-15-30)25(32)13-8-21-6-11-23(33-3)12-7-21/h4-13,18H,14-17H2,1-3H3,(H,27,28,29)/b13-8+
InChIKeyUBJQRGLSBRDMQE-MDWZMJQESA-N
MW443.55 g/mol
LogP4.21
Rot. Bonds6

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

(E)-3-(4-methoxyphenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122348442) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122348442
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name(E)-3-(4-methoxyphenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3cc(C)nc(Nc4ccc(C)cc4)n3)CC2)cc1
InChIInChI=1S/C26H29N5O2/c1-19-4-9-22(10-5-19)28-26-27-20(2)18-24(29-26)30-14-16-31(17-15-30)25(32)13-8-21-6-11-23(33-3)12-7-21/h4-13,18H,14-17H2,1-3H3,(H,27,28,29)/b13-8+
InChIKeyUBJQRGLSBRDMQE-MDWZMJQESA-N
XLogP4.21
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 122348483
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122348394
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122348431
2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121090324
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 121031969
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 122348463
(E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108755363
ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923322
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348460

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122348442) is (E)-3-(4-methoxyphenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(c3cc(C)nc(Nc4ccc(C)cc4)n3)CC2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UBJQRGLSBRDMQE-MDWZMJQESA-N. The full InChI is InChI=1S/C26H29N5O2/c1-19-4-9-22(10-5-19)28-26-27-20(2)18-24(29-26)30-14-16-31(17-15-30)25(32)13-8-21-6-11-23(33-3)12-7-21/h4-13,18H,14-17H2,1-3H3,(H,27,28,29)/b13-8+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 443.55 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122348442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).