3-[4-[3-ethyl-4-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol

C31H33FN6O2 — CID 58876687

IUPAC3-[4-[3-ethyl-4-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol
SMILESCCc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1/C=N/Nc1ncc(F)c(N2CCOC(CC)C2)n1
InChIInChI=1S/C31H33FN6O2/c1-3-21-16-26(35-25-11-8-22(9-12-25)23-6-5-7-27(39)17-23)13-10-24(21)18-34-37-31-33-19-29(32)30(36-31)38-14-15-40-28(4-2)20-38/h5-13,16-19,28,35,39H,3-4,14-15,20H2,1-2H3,(H,33,36,37)/b34-18+
InChIKeyXQMXVOJMDQZHQZ-FABQOPTDSA-N
MW540.64 g/mol
LogP6.36
Rot. Bonds9

About 3-[4-[3-ethyl-4-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol

3-[4-[3-ethyl-4-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol (PubChem CID 58876687) has the molecular formula C31H33FN6O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 3-[4-[3-ethyl-4-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol.

Molecular Properties

Compound Name3-[4-[3-ethyl-4-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol
PubChem CID58876687
Molecular FormulaC31H33FN6O2
Molecular Weight540.64 g/mol
Exact Mass540.26
IUPAC Name3-[4-[3-ethyl-4-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol
SMILESCCc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1/C=N/Nc1ncc(F)c(N2CCOC(CC)C2)n1
InChIInChI=1S/C31H33FN6O2/c1-3-21-16-26(35-25-11-8-22(9-12-25)23-6-5-7-27(39)17-23)13-10-24(21)18-34-37-31-33-19-29(32)30(36-31)38-14-15-40-28(4-2)20-38/h5-13,16-19,28,35,39H,3-4,14-15,20H2,1-2H3,(H,33,36,37)/b34-18+
InChIKeyXQMXVOJMDQZHQZ-FABQOPTDSA-N
XLogP6.36
TPSA94.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 44177135
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CID 57945880
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CID 57945893
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-ethyl-4-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol?
The IUPAC name of 3-[4-[3-ethyl-4-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol (CID 58876687) is 3-[4-[3-ethyl-4-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol.
What is the SMILES notation for 3-[4-[3-ethyl-4-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol?
The canonical SMILES for 3-[4-[3-ethyl-4-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol is CCc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1/C=N/Nc1ncc(F)c(N2CCOC(CC)C2)n1.
What is the InChIKey of 3-[4-[3-ethyl-4-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol?
The InChIKey is XQMXVOJMDQZHQZ-FABQOPTDSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-3-21-16-26(35-25-11-8-22(9-12-25)23-6-5-7-27(39)17-23)13-10-24(21)18-34-37-31-33-19-29(32)30(36-31)38-14-15-40-28(4-2)20-38/h5-13,16-19,28,35,39H,3-4,14-15,20H2,1-2H3,(H,33,36,37)/b34-18+.
What are the key properties of 3-[4-[3-ethyl-4-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol?
3-[4-[3-ethyl-4-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol has a molecular weight of 540.64 g/mol, XLogP of 6.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-ethyl-4-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol is sourced from PubChem (CID 58876687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).