methyl (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[pyridin-3-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate

C30H26Cl2N4O3 — CID 157410268

IUPACmethyl (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[pyridin-3-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
SMILESCOC(=O)C(C/C=C/c1ccc(N(Cc2cccnc2)c2ncccn2)cc1)CC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C30H26Cl2N4O3/c1-39-29(38)23(18-27(37)28-25(31)9-3-10-26(28)32)8-2-6-21-11-13-24(14-12-21)36(30-34-16-5-17-35-30)20-22-7-4-15-33-19-22/h2-7,9-17,19,23H,8,18,20H2,1H3/b6-2+
InChIKeyBOEUQCJTGXILQH-QHHAFSJGSA-N
MW561.47 g/mol
LogP6.98
Rot. Bonds11

About methyl (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[pyridin-3-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate

methyl (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[pyridin-3-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate (PubChem CID 157410268) has the molecular formula C30H26Cl2N4O3 and a molecular weight of 561.47 g/mol. Its IUPAC name is methyl (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[pyridin-3-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[pyridin-3-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
PubChem CID157410268
Molecular FormulaC30H26Cl2N4O3
Molecular Weight561.47 g/mol
Exact Mass560.14
IUPAC Namemethyl (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[pyridin-3-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
SMILESCOC(=O)C(C/C=C/c1ccc(N(Cc2cccnc2)c2ncccn2)cc1)CC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C30H26Cl2N4O3/c1-39-29(38)23(18-27(37)28-25(31)9-3-10-26(28)32)8-2-6-21-11-13-24(14-12-21)36(30-34-16-5-17-35-30)20-22-7-4-15-33-19-22/h2-7,9-17,19,23H,8,18,20H2,1H3/b6-2+
InChIKeyBOEUQCJTGXILQH-QHHAFSJGSA-N
XLogP6.98
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.47
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[pyridin-3-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate with MolForge

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Related Compounds

methyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate
CID 66912040
2,6-dichloro-N-[5-[4-[pyridin-4-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enyl]benzamide
CID 141149666
(E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
CID 161369876
methyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
CID 66912017
(E,2S)-2-[(2,6-dichlorobenzoyl)amino]-2-hydroxy-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
CID 129017967
methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate
CID 93035101
ethyl N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)carbamate
CID 110361011
methyl 2-(N-benzyl-4-chloroanilino)pyridine-3-carboxylate
CID 19800234
methyl 2-(pyridin-3-ylmethyl)pentanoate
CID 174237588
methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 22910259
methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate
CID 76878914
N-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide
CID 68953629

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[pyridin-3-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate?
The IUPAC name of methyl (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[pyridin-3-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate (CID 157410268) is methyl (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[pyridin-3-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate.
What is the SMILES notation for methyl (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[pyridin-3-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate?
The canonical SMILES for methyl (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[pyridin-3-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate is COC(=O)C(C/C=C/c1ccc(N(Cc2cccnc2)c2ncccn2)cc1)CC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[pyridin-3-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate?
The InChIKey is BOEUQCJTGXILQH-QHHAFSJGSA-N. The full InChI is InChI=1S/C30H26Cl2N4O3/c1-39-29(38)23(18-27(37)28-25(31)9-3-10-26(28)32)8-2-6-21-11-13-24(14-12-21)36(30-34-16-5-17-35-30)20-22-7-4-15-33-19-22/h2-7,9-17,19,23H,8,18,20H2,1H3/b6-2+.
What are the key properties of methyl (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[pyridin-3-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate?
methyl (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[pyridin-3-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate has a molecular weight of 561.47 g/mol, XLogP of 6.98, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[pyridin-3-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate is sourced from PubChem (CID 157410268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).