2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate

C17H15N3O3 — CID 102068469

IUPAC2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cnc(-c2ccc(C#N)cc2)nc1
InChIInChI=1S/C17H15N3O3/c1-12(2)17(21)23-8-7-22-15-10-19-16(20-11-15)14-5-3-13(9-18)4-6-14/h3-6,10-11H,1,7-8H2,2H3
InChIKeyFXAKNAINYGICSQ-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.51
Rot. Bonds6

About 2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate

2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate (PubChem CID 102068469) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate
PubChem CID102068469
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cnc(-c2ccc(C#N)cc2)nc1
InChIInChI=1S/C17H15N3O3/c1-12(2)17(21)23-8-7-22-15-10-19-16(20-11-15)14-5-3-13(9-18)4-6-14/h3-6,10-11H,1,7-8H2,2H3
InChIKeyFXAKNAINYGICSQ-UHFFFAOYSA-N
XLogP2.51
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102215087
2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 89449619
(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 102381222
4-(5-heptoxypyrimidin-2-yl)benzonitrile
CID 21388862
2-[4-[4-(2-propanoyloxyethoxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 163508715
2-[2-cyano-4-[(4-cyanophenyl)diazenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22218978
4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
CID 70363951
4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile
CID 70153434
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
2-[3-[4-[4-(2-methylprop-2-enoxy)phenyl]phenyl]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134527307
6-[[4-(4-cyanophenyl)benzoyl]amino]hexyl 2-methylprop-2-enoate
CID 171768625
[4-[2-(4-cyanophenyl)ethynyl]-2-methylphenyl] 4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]benzoate
CID 58939391

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate (CID 102068469) is 2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cnc(-c2ccc(C#N)cc2)nc1.
What is the InChIKey of 2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is FXAKNAINYGICSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-12(2)17(21)23-8-7-22-15-10-19-16(20-11-15)14-5-3-13(9-18)4-6-14/h3-6,10-11H,1,7-8H2,2H3.
What are the key properties of 2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate?
2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 309.33 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 102068469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).