ethyl (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enoate

C25H21N5O3 — CID 164617583

IUPACethyl (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIInChI=1S/C25H21N5O3/c1-4-32-22(31)10-7-20-15-28-25(29-21-8-5-18(13-26)6-9-21)30-24(20)33-23-16(2)11-19(14-27)12-17(23)3/h5-12,15H,4H2,1-3H3,(H,28,29,30)/b10-7+
InChIKeyBJZXAJPROKRPNY-JXMROGBWSA-N
MW439.48 g/mol
LogP4.95
Rot. Bonds7

About ethyl (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enoate

ethyl (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enoate (PubChem CID 164617583) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is ethyl (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enoate
PubChem CID164617583
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Nameethyl (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIInChI=1S/C25H21N5O3/c1-4-32-22(31)10-7-20-15-28-25(29-21-8-5-18(13-26)6-9-21)30-24(20)33-23-16(2)11-19(14-27)12-17(23)3/h5-12,15H,4H2,1-3H3,(H,28,29,30)/b10-7+
InChIKeyBJZXAJPROKRPNY-JXMROGBWSA-N
XLogP4.95
TPSA120.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enoate with MolForge

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Related Compounds

Etravirine
CID 193962
4-[(4-Methoxypyrimidin-2-Yl)amino]-2-[(3-Methylbut-2-En-1-Yl)oxy]benzonitrile
CID 16074556
Etravirine impurity 5
CID 486382
4-[5-Amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 486395
4-[2-(4-Cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 488789
4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478571
4-[[4-[4-[(E)-2-cyanovinyl]-2-methyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478572
3-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)-5-methylpyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 49800153
4-((5-Chloro-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
CID 486390
4-[[4-(4-Cyano-2,6-dimethylphenoxy)-5-nitro-2-pyrimidinyl]amino]benzonitrile
CID 486394
4-[[4-(2,4,6-Trimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile
CID 488767
2-(3-Methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile
CID 15956122

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enoate (CID 164617583) is ethyl (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C.
What is the InChIKey of ethyl (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enoate?
The InChIKey is BJZXAJPROKRPNY-JXMROGBWSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-4-32-22(31)10-7-20-15-28-25(29-21-8-5-18(13-26)6-9-21)30-24(20)33-23-16(2)11-19(14-27)12-17(23)3/h5-12,15H,4H2,1-3H3,(H,28,29,30)/b10-7+.
What are the key properties of ethyl (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enoate?
ethyl (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enoate has a molecular weight of 439.48 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 164617583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).