dimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate

C21H25N5O4 — CID 168567390

IUPACdimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(Nc2cc(N3CCCC3)nc(C)n2)cc1)C(=O)OC
InChIInChI=1S/C21H25N5O4/c1-14-22-18(13-19(23-14)26-10-4-5-11-26)25-16-8-6-15(7-9-16)24-17(21(28)30-3)12-20(27)29-2/h6-9,12-13,24H,4-5,10-11H2,1-3H3,(H,22,23,25)/b17-12+
InChIKeyQTRSXLGCWIJGTQ-SFQUDFHCSA-N
MW411.46 g/mol
LogP2.77
Rot. Bonds7

About dimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate

dimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate (PubChem CID 168567390) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is dimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate
PubChem CID168567390
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Namedimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(Nc2cc(N3CCCC3)nc(C)n2)cc1)C(=O)OC
InChIInChI=1S/C21H25N5O4/c1-14-22-18(13-19(23-14)26-10-4-5-11-26)25-16-8-6-15(7-9-16)24-17(21(28)30-3)12-20(27)29-2/h6-9,12-13,24H,4-5,10-11H2,1-3H3,(H,22,23,25)/b17-12+
InChIKeyQTRSXLGCWIJGTQ-SFQUDFHCSA-N
XLogP2.77
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748481
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748367
3,4-dimethoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 50748387
1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50747982
N-(4-methoxyphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868530
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]cyclopentanecarboxamide
CID 50748406
1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748140
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide
CID 122297128
1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748172
5-chloro-2-methoxy-N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 50748451
N-[4-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112871276
2-fluoro-N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 46267964

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate (CID 168567390) is dimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(Nc2cc(N3CCCC3)nc(C)n2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate?
The InChIKey is QTRSXLGCWIJGTQ-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-14-22-18(13-19(23-14)26-10-4-5-11-26)25-16-8-6-15(7-9-16)24-17(21(28)30-3)12-20(27)29-2/h6-9,12-13,24H,4-5,10-11H2,1-3H3,(H,22,23,25)/b17-12+.
What are the key properties of dimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate?
dimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate has a molecular weight of 411.46 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate is sourced from PubChem (CID 168567390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).