3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-4-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-2-one

C27H24F3N5O4 — CID 165166922

IUPAC3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-4-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-2-one
SMILESCCc1c(Oc2ncnc3cc(OC)ccc23)ccc(N2C(=O)N(c3cncc(C(F)(F)F)c3)CC2O)c1C
InChIInChI=1S/C27H24F3N5O4/c1-4-19-15(2)22(7-8-23(19)39-25-20-6-5-18(38-3)10-21(20)32-14-33-25)35-24(36)13-34(26(35)37)17-9-16(11-31-12-17)27(28,29)30/h5-12,14,24,36H,4,13H2,1-3H3
InChIKeyXUQWFCNFCNSYMP-UHFFFAOYSA-N
MW539.51 g/mol
LogP5.48
Rot. Bonds6

About 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-4-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-2-one

3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-4-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-2-one (PubChem CID 165166922) has the molecular formula C27H24F3N5O4 and a molecular weight of 539.51 g/mol. Its IUPAC name is 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-4-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-2-one.

Molecular Properties

Compound Name3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-4-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-2-one
PubChem CID165166922
Molecular FormulaC27H24F3N5O4
Molecular Weight539.51 g/mol
Exact Mass539.18
IUPAC Name3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-4-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-2-one
SMILESCCc1c(Oc2ncnc3cc(OC)ccc23)ccc(N2C(=O)N(c3cncc(C(F)(F)F)c3)CC2O)c1C
InChIInChI=1S/C27H24F3N5O4/c1-4-19-15(2)22(7-8-23(19)39-25-20-6-5-18(38-3)10-21(20)32-14-33-25)35-24(36)13-34(26(35)37)17-9-16(11-31-12-17)27(28,29)30/h5-12,14,24,36H,4,13H2,1-3H3
InChIKeyXUQWFCNFCNSYMP-UHFFFAOYSA-N
XLogP5.48
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-4-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-2-one?
The IUPAC name of 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-4-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-2-one (CID 165166922) is 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-4-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-2-one.
What is the SMILES notation for 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-4-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-2-one?
The canonical SMILES for 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-4-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-2-one is CCc1c(Oc2ncnc3cc(OC)ccc23)ccc(N2C(=O)N(c3cncc(C(F)(F)F)c3)CC2O)c1C.
What is the InChIKey of 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-4-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-2-one?
The InChIKey is XUQWFCNFCNSYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4/c1-4-19-15(2)22(7-8-23(19)39-25-20-6-5-18(38-3)10-21(20)32-14-33-25)35-24(36)13-34(26(35)37)17-9-16(11-31-12-17)27(28,29)30/h5-12,14,24,36H,4,13H2,1-3H3.
What are the key properties of 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-4-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-2-one?
3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-4-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-2-one has a molecular weight of 539.51 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-4-(7-methoxyquinazolin-4-yl)oxy-2-methylphenyl]-4-hydroxy-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidin-2-one is sourced from PubChem (CID 165166922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).