1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

C23H18F3N5O4 — CID 58267896

IUPAC1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)c3)c2cc1OC
InChIInChI=1S/C23H18F3N5O4/c1-33-18-10-16-17(11-19(18)34-2)28-12-29-21(16)35-15-5-3-4-14(9-15)30-22(32)31-20-8-13(6-7-27-20)23(24,25)26/h3-12H,1-2H3,(H2,27,30,31,32)
InChIKeyKRQRQSNNIMMECL-UHFFFAOYSA-N
MW485.42 g/mol
LogP5.50
Rot. Bonds6

About 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 58267896) has the molecular formula C23H18F3N5O4 and a molecular weight of 485.42 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID58267896
Molecular FormulaC23H18F3N5O4
Molecular Weight485.42 g/mol
Exact Mass485.13
IUPAC Name1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)c3)c2cc1OC
InChIInChI=1S/C23H18F3N5O4/c1-33-18-10-16-17(11-19(18)34-2)28-12-29-21(16)35-15-5-3-4-14(9-15)30-22(32)31-20-8-13(6-7-27-20)23(24,25)26/h3-12H,1-2H3,(H2,27,30,31,32)
InChIKeyKRQRQSNNIMMECL-UHFFFAOYSA-N
XLogP5.50
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.42
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 58267896) is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)c3)c2cc1OC.
What is the InChIKey of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is KRQRQSNNIMMECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O4/c1-33-18-10-16-17(11-19(18)34-2)28-12-29-21(16)35-15-5-3-4-14(9-15)30-22(32)31-20-8-13(6-7-27-20)23(24,25)26/h3-12H,1-2H3,(H2,27,30,31,32).
What are the key properties of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 485.42 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 58267896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).