(E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid

C26H26N4O4S — CID 149173125

IUPAC(E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCc1cnc(Cc2ccc(N3CCOCC3)cc2)nc1Sc1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C26H26N4O4S/c1-18-17-27-23(16-19-2-6-21(7-3-19)30-12-14-34-15-13-30)29-26(18)35-22-8-4-20(5-9-22)28-24(31)10-11-25(32)33/h2-11,17H,12-16H2,1H3,(H,28,31)(H,32,33)/b11-10+
InChIKeyWZLMEWCFLSQCLA-ZHACJKMWSA-N
MW490.59 g/mol
LogP3.94
Rot. Bonds8

About (E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 149173125) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is (E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID149173125
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name(E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCc1cnc(Cc2ccc(N3CCOCC3)cc2)nc1Sc1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C26H26N4O4S/c1-18-17-27-23(16-19-2-6-21(7-3-19)30-12-14-34-15-13-30)29-26(18)35-22-8-4-20(5-9-22)28-24(31)10-11-25(32)33/h2-11,17H,12-16H2,1H3,(H,28,31)(H,32,33)/b11-10+
InChIKeyWZLMEWCFLSQCLA-ZHACJKMWSA-N
XLogP3.94
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide
CID 59491687
3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline
CID 158520670
N-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide
CID 158947172
(E)-3-chloro-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 146873375
1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol
CID 91392705
(Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491739
N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 140634333
1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile
CID 59491547
N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 59491723
3-methyl-N-(4-morpholin-4-ylphenyl)but-2-enamide
CID 731852
N-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 161009849
(E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide
CID 160817173

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 149173125) is (E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid is Cc1cnc(Cc2ccc(N3CCOCC3)cc2)nc1Sc1ccc(NC(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is WZLMEWCFLSQCLA-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-18-17-27-23(16-19-2-6-21(7-3-19)30-12-14-34-15-13-30)29-26(18)35-22-8-4-20(5-9-22)28-24(31)10-11-25(32)33/h2-11,17H,12-16H2,1H3,(H,28,31)(H,32,33)/b11-10+.
What are the key properties of (E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 490.59 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 149173125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).