(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one

C26H27N5O4 — CID 122346585

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)/C=C/c4ccc5c(c4)OCO5)CC3)n2)cc1
InChIInChI=1S/C26H27N5O4/c1-18-15-24(28-20-5-7-21(33-2)8-6-20)29-26(27-18)31-13-11-30(12-14-31)25(32)10-4-19-3-9-22-23(16-19)35-17-34-22/h3-10,15-16H,11-14,17H2,1-2H3,(H,27,28,29)/b10-4+
InChIKeySJOIKQXNKPAYJO-ONNFQVAWSA-N
MW473.53 g/mol
LogP3.63
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122346585) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122346585
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)/C=C/c4ccc5c(c4)OCO5)CC3)n2)cc1
InChIInChI=1S/C26H27N5O4/c1-18-15-24(28-20-5-7-21(33-2)8-6-20)29-26(27-18)31-13-11-30(12-14-31)25(32)10-4-19-3-9-22-23(16-19)35-17-34-22/h3-10,15-16H,11-14,17H2,1-2H3,(H,27,28,29)/b10-4+
InChIKeySJOIKQXNKPAYJO-ONNFQVAWSA-N
XLogP3.63
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 122346346
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 121031969
1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 16809099
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122287014
(E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031758
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158468
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915089
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone
CID 18566510
2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031968
furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346635
1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346598
(2,4-dimethoxyphenyl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477666

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one (CID 122346585) is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one is COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)/C=C/c4ccc5c(c4)OCO5)CC3)n2)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SJOIKQXNKPAYJO-ONNFQVAWSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-18-15-24(28-20-5-7-21(33-2)8-6-20)29-26(27-18)31-13-11-30(12-14-31)25(32)10-4-19-3-9-22-23(16-19)35-17-34-22/h3-10,15-16H,11-14,17H2,1-2H3,(H,27,28,29)/b10-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 473.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122346585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).