ethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate

C26H30N2O4 — CID 137037476

IUPACethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cnc(-c2cc(C34CC5CC(CC(C5)C3)C4)c(O)cc2OC)nc1
InChIInChI=1S/C26H30N2O4/c1-3-32-24(30)5-4-16-14-27-25(28-15-16)20-9-21(22(29)10-23(20)31-2)26-11-17-6-18(12-26)8-19(7-17)13-26/h4-5,9-10,14-15,17-19,29H,3,6-8,11-13H2,1-2H3
InChIKeySPFNTGFUORJXSC-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.90
Rot. Bonds6

About ethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate

ethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate (PubChem CID 137037476) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate
PubChem CID137037476
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Nameethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cnc(-c2cc(C34CC5CC(CC(C5)C3)C4)c(O)cc2OC)nc1
InChIInChI=1S/C26H30N2O4/c1-3-32-24(30)5-4-16-14-27-25(28-15-16)20-9-21(22(29)10-23(20)31-2)26-11-17-6-18(12-26)8-19(7-17)13-26/h4-5,9-10,14-15,17-19,29H,3,6-8,11-13H2,1-2H3
InChIKeySPFNTGFUORJXSC-UHFFFAOYSA-N
XLogP4.90
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate
CID 87382209
ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate
CID 87382140
(E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid
CID 70922113
ethyl (E)-3-(6-amino-5-methoxy-3-pyridinyl)prop-2-enoate
CID 66961501
ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate
CID 90798682
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid
CID 90946830
ethyl 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10741296
ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10502769
ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate
CID 77277166
2-(1-adamantyl)-6-methoxy-4-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]phenol;(E)-3-[2-[3-(4,4-dihydroxy-1-adamantyl)-4-hydroxyphenyl]pyrimidin-5-yl]prop-2-enoic acid;(E)-3-[2-[4-hydroxy-3-(4-oxo-1-adamantyl)phenyl]pyrimidin-5-yl]prop-2-enoic acid
CID 159622078
[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790926

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate (CID 137037476) is ethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate is CCOC(=O)C=Cc1cnc(-c2cc(C34CC5CC(CC(C5)C3)C4)c(O)cc2OC)nc1.
What is the InChIKey of ethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate?
The InChIKey is SPFNTGFUORJXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-3-32-24(30)5-4-16-14-27-25(28-15-16)20-9-21(22(29)10-23(20)31-2)26-11-17-6-18(12-26)8-19(7-17)13-26/h4-5,9-10,14-15,17-19,29H,3,6-8,11-13H2,1-2H3.
What are the key properties of ethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate?
ethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate has a molecular weight of 434.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 137037476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).