1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methylphenyl]urea

C24H20ClFN4O4 — CID 56954621

IUPAC1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methylphenyl]urea
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)c(C)c3)c2cc1OC
InChIInChI=1S/C24H20ClFN4O4/c1-13-8-15(5-7-19(13)30-24(31)29-14-4-6-18(26)17(25)9-14)34-23-16-10-21(32-2)22(33-3)11-20(16)27-12-28-23/h4-12H,1-3H3,(H2,29,30,31)
InChIKeyHTPVZXPMQQXBFJ-UHFFFAOYSA-N
MW482.90 g/mol
LogP6.18
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methylphenyl]urea

1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methylphenyl]urea (PubChem CID 56954621) has the molecular formula C24H20ClFN4O4 and a molecular weight of 482.90 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methylphenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methylphenyl]urea
PubChem CID56954621
Molecular FormulaC24H20ClFN4O4
Molecular Weight482.90 g/mol
Exact Mass482.12
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methylphenyl]urea
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)c(C)c3)c2cc1OC
InChIInChI=1S/C24H20ClFN4O4/c1-13-8-15(5-7-19(13)30-24(31)29-14-4-6-18(26)17(25)9-14)34-23-16-10-21(32-2)22(33-3)11-20(16)27-12-28-23/h4-12H,1-3H3,(H2,29,30,31)
InChIKeyHTPVZXPMQQXBFJ-UHFFFAOYSA-N
XLogP6.18
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.90
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methylphenyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methylphenyl]urea (CID 56954621) is 1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methylphenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methylphenyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methylphenyl]urea is COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)c(C)c3)c2cc1OC.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methylphenyl]urea?
The InChIKey is HTPVZXPMQQXBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O4/c1-13-8-15(5-7-19(13)30-24(31)29-14-4-6-18(26)17(25)9-14)34-23-16-10-21(32-2)22(33-3)11-20(16)27-12-28-23/h4-12H,1-3H3,(H2,29,30,31).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methylphenyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methylphenyl]urea has a molecular weight of 482.90 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methylphenyl]urea is sourced from PubChem (CID 56954621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).