3-[10-ethyl-2-(4-methyloxocan-5-yl)-6,7,10,11-tetrahydro-5H-cyclonona[d]pyrimidin-4-yl]phenol

C27H36N2O2 — CID 90808020

IUPAC3-[10-ethyl-2-(4-methyloxocan-5-yl)-6,7,10,11-tetrahydro-5H-cyclonona[d]pyrimidin-4-yl]phenol
SMILESCCC1C=CCCCc2c(nc(C3CCCOCCC3C)nc2-c2cccc(O)c2)C1
InChIInChI=1S/C27H36N2O2/c1-3-20-9-5-4-6-12-24-25(17-20)28-27(23-13-8-15-31-16-14-19(23)2)29-26(24)21-10-7-11-22(30)18-21/h5,7,9-11,18-20,23,30H,3-4,6,8,12-17H2,1-2H3
InChIKeyWLJBQDJTCSLNFF-UHFFFAOYSA-N
MW420.60 g/mol
LogP6.23
Rot. Bonds3

About 3-[10-ethyl-2-(4-methyloxocan-5-yl)-6,7,10,11-tetrahydro-5H-cyclonona[d]pyrimidin-4-yl]phenol

3-[10-ethyl-2-(4-methyloxocan-5-yl)-6,7,10,11-tetrahydro-5H-cyclonona[d]pyrimidin-4-yl]phenol (PubChem CID 90808020) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 3-[10-ethyl-2-(4-methyloxocan-5-yl)-6,7,10,11-tetrahydro-5H-cyclonona[d]pyrimidin-4-yl]phenol.

Molecular Properties

Compound Name3-[10-ethyl-2-(4-methyloxocan-5-yl)-6,7,10,11-tetrahydro-5H-cyclonona[d]pyrimidin-4-yl]phenol
PubChem CID90808020
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name3-[10-ethyl-2-(4-methyloxocan-5-yl)-6,7,10,11-tetrahydro-5H-cyclonona[d]pyrimidin-4-yl]phenol
SMILESCCC1C=CCCCc2c(nc(C3CCCOCCC3C)nc2-c2cccc(O)c2)C1
InChIInChI=1S/C27H36N2O2/c1-3-20-9-5-4-6-12-24-25(17-20)28-27(23-13-8-15-31-16-14-19(23)2)29-26(24)21-10-7-11-22(30)18-21/h5,7,9-11,18-20,23,30H,3-4,6,8,12-17H2,1-2H3
InChIKeyWLJBQDJTCSLNFF-UHFFFAOYSA-N
XLogP6.23
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(4-Hydroxyphenyl)-2-phenylpyrimidin-4-yl]phenol
CID 789621
3-[4-(Oxan-4-yl)pyrimidin-2-yl]phenol
CID 155526193
3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
CID 155535532
3-(2-Amino-8-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)phenol
CID 155538966
3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
CID 155543736
3-[4-(3-Oxabicyclo[4.1.0]heptan-6-yl)pyrimidin-2-yl]phenol
CID 155555623
3-[4-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
CID 155558535
3-[4-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
CID 155560767
3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methoxypyrimidin-4-yl]ethenyl]phenol
CID 46850084
4-[4-Ethyl-2,6-bis(4-hydroxyphenyl)pyrimidin-5-yl]phenol
CID 136034770
4-[6-Benzyl-5-ethyl-2-(4-hydroxyphenyl)pyrimidin-4-yl]phenol
CID 136034771
4-[7-(Cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
CID 137299171

Frequently Asked Questions

What is the IUPAC name of 3-[10-ethyl-2-(4-methyloxocan-5-yl)-6,7,10,11-tetrahydro-5H-cyclonona[d]pyrimidin-4-yl]phenol?
The IUPAC name of 3-[10-ethyl-2-(4-methyloxocan-5-yl)-6,7,10,11-tetrahydro-5H-cyclonona[d]pyrimidin-4-yl]phenol (CID 90808020) is 3-[10-ethyl-2-(4-methyloxocan-5-yl)-6,7,10,11-tetrahydro-5H-cyclonona[d]pyrimidin-4-yl]phenol.
What is the SMILES notation for 3-[10-ethyl-2-(4-methyloxocan-5-yl)-6,7,10,11-tetrahydro-5H-cyclonona[d]pyrimidin-4-yl]phenol?
The canonical SMILES for 3-[10-ethyl-2-(4-methyloxocan-5-yl)-6,7,10,11-tetrahydro-5H-cyclonona[d]pyrimidin-4-yl]phenol is CCC1C=CCCCc2c(nc(C3CCCOCCC3C)nc2-c2cccc(O)c2)C1.
What is the InChIKey of 3-[10-ethyl-2-(4-methyloxocan-5-yl)-6,7,10,11-tetrahydro-5H-cyclonona[d]pyrimidin-4-yl]phenol?
The InChIKey is WLJBQDJTCSLNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-3-20-9-5-4-6-12-24-25(17-20)28-27(23-13-8-15-31-16-14-19(23)2)29-26(24)21-10-7-11-22(30)18-21/h5,7,9-11,18-20,23,30H,3-4,6,8,12-17H2,1-2H3.
What are the key properties of 3-[10-ethyl-2-(4-methyloxocan-5-yl)-6,7,10,11-tetrahydro-5H-cyclonona[d]pyrimidin-4-yl]phenol?
3-[10-ethyl-2-(4-methyloxocan-5-yl)-6,7,10,11-tetrahydro-5H-cyclonona[d]pyrimidin-4-yl]phenol has a molecular weight of 420.60 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-ethyl-2-(4-methyloxocan-5-yl)-6,7,10,11-tetrahydro-5H-cyclonona[d]pyrimidin-4-yl]phenol is sourced from PubChem (CID 90808020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).