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

C70H74N6O11 — CID 159622078

IUPAC2-(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
SMILESC/C=C/c1cnc(-c2cc(OC)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1.O=C(O)/C=C/c1cnc(-c2ccc(O)c(C34CC5CC(C3)C(=O)C(C5)C4)c2)nc1.O=C(O)/C=C/c1cnc(-c2ccc(O)c(C34CC5CC(C3)C(O)(O)C(C5)C4)c2)nc1
InChIInChI=1S/C24H28N2O2.C23H24N2O5.C23H22N2O4/c1-3-4-15-13-25-23(26-14-15)19-8-20(22(27)21(9-19)28-2)24-10-16-5-17(11-24)7-18(6-16)12-24;26-19-3-2-15(21-24-11-13(12-25-21)1-4-20(27)28)7-18(19)22-8-14-5-16(9-22)23(29,30)17(6-14)10-22;26-19-3-2-15(22-24-11-13(12-25-22)1-4-20(27)28)7-18(19)23-8-14-5-16(9-23)21(29)17(6-14)10-23/h3-4,8-9,13-14,16-18,27H,5-7,10-12H2,1-2H3;1-4,7,11-12,14,16-17,26,29-30H,5-6,8-10H2,(H,27,28);1-4,7,11-12,14,16-17,26H,5-6,8-10H2,(H,27,28)/b4-3+;2*4-1+
InChIKeyMOAFDHBHYQYEQH-ZMKRDFFGSA-N
MW1175.39 g/mol
LogP11.66
Rot. Bonds12

About 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

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 (PubChem CID 159622078) has the molecular formula C70H74N6O11 and a molecular weight of 1175.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID159622078
Molecular FormulaC70H74N6O11
Molecular Weight1175.39 g/mol
Exact Mass1174.54
IUPAC Name2-(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
SMILESC/C=C/c1cnc(-c2cc(OC)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1.O=C(O)/C=C/c1cnc(-c2ccc(O)c(C34CC5CC(C3)C(=O)C(C5)C4)c2)nc1.O=C(O)/C=C/c1cnc(-c2ccc(O)c(C34CC5CC(C3)C(O)(O)C(C5)C4)c2)nc1
InChIInChI=1S/C24H28N2O2.C23H24N2O5.C23H22N2O4/c1-3-4-15-13-25-23(26-14-15)19-8-20(22(27)21(9-19)28-2)24-10-16-5-17(11-24)7-18(6-16)12-24;26-19-3-2-15(21-24-11-13(12-25-21)1-4-20(27)28)7-18(19)22-8-14-5-16(9-22)23(29,30)17(6-14)10-22;26-19-3-2-15(22-24-11-13(12-25-22)1-4-20(27)28)7-18(19)23-8-14-5-16(9-23)21(29)17(6-14)10-23/h3-4,8-9,13-14,16-18,27H,5-7,10-12H2,1-2H3;1-4,7,11-12,14,16-17,26,29-30H,5-6,8-10H2,(H,27,28);1-4,7,11-12,14,16-17,26H,5-6,8-10H2,(H,27,28)/b4-3+;2*4-1+
InChIKeyMOAFDHBHYQYEQH-ZMKRDFFGSA-N
XLogP11.66
TPSA279.39 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001175.39
LogP ≤ 511.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C/c1cnc(-c2cc(OC)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1.O=C(O)/C=C/c1cnc(-c2ccc(O)c(C34CC5CC(C3)C(=O)C(C5)C4)c2)nc1.O=C(O)/C=C/c1cnc(-c2ccc(O)c(C34CC5CC(C3)C(O)(O)C(C5)C4)c2)nc1.
What is the InChIKey of 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?
The InChIKey is MOAFDHBHYQYEQH-ZMKRDFFGSA-N. The full InChI is InChI=1S/C24H28N2O2.C23H24N2O5.C23H22N2O4/c1-3-4-15-13-25-23(26-14-15)19-8-20(22(27)21(9-19)28-2)24-10-16-5-17(11-24)7-18(6-16)12-24;26-19-3-2-15(21-24-11-13(12-25-21)1-4-20(27)28)7-18(19)22-8-14-5-16(9-22)23(29,30)17(6-14)10-22;26-19-3-2-15(22-24-11-13(12-25-22)1-4-20(27)28)7-18(19)23-8-14-5-16(9-23)21(29)17(6-14)10-23/h3-4,8-9,13-14,16-18,27H,5-7,10-12H2,1-2H3;1-4,7,11-12,14,16-17,26,29-30H,5-6,8-10H2,(H,27,28);1-4,7,11-12,14,16-17,26H,5-6,8-10H2,(H,27,28)/b4-3+;2*4-1+.
What are the key properties of 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?
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 has a molecular weight of 1175.39 g/mol, XLogP of 11.66, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159622078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).