1-(2,3-dichlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea

C23H19Cl2N5O3 — CID 134144616

IUPAC1-(2,3-dichlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea
SMILESCOc1cc(Nc2ncnc3c(NC(=O)Nc4cccc(Cl)c4Cl)cccc23)cc(OC)c1
InChIInChI=1S/C23H19Cl2N5O3/c1-32-14-9-13(10-15(11-14)33-2)28-22-16-5-3-8-19(21(16)26-12-27-22)30-23(31)29-18-7-4-6-17(24)20(18)25/h3-12H,1-2H3,(H,26,27,28)(H2,29,30,31)
InChIKeyNXXNUQKOVKJMHX-UHFFFAOYSA-N
MW484.34 g/mol
LogP6.34
Rot. Bonds6

About 1-(2,3-dichlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea

1-(2,3-dichlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea (PubChem CID 134144616) has the molecular formula C23H19Cl2N5O3 and a molecular weight of 484.34 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea
PubChem CID134144616
Molecular FormulaC23H19Cl2N5O3
Molecular Weight484.34 g/mol
Exact Mass483.09
IUPAC Name1-(2,3-dichlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea
SMILESCOc1cc(Nc2ncnc3c(NC(=O)Nc4cccc(Cl)c4Cl)cccc23)cc(OC)c1
InChIInChI=1S/C23H19Cl2N5O3/c1-32-14-9-13(10-15(11-14)33-2)28-22-16-5-3-8-19(21(16)26-12-27-22)30-23(31)29-18-7-4-6-17(24)20(18)25/h3-12H,1-2H3,(H,26,27,28)(H2,29,30,31)
InChIKeyNXXNUQKOVKJMHX-UHFFFAOYSA-N
XLogP6.34
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.34
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea (CID 134144616) is 1-(2,3-dichlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea is COc1cc(Nc2ncnc3c(NC(=O)Nc4cccc(Cl)c4Cl)cccc23)cc(OC)c1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea?
The InChIKey is NXXNUQKOVKJMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O3/c1-32-14-9-13(10-15(11-14)33-2)28-22-16-5-3-8-19(21(16)26-12-27-22)30-23(31)29-18-7-4-6-17(24)20(18)25/h3-12H,1-2H3,(H,26,27,28)(H2,29,30,31).
What are the key properties of 1-(2,3-dichlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea?
1-(2,3-dichlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea has a molecular weight of 484.34 g/mol, XLogP of 6.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea is sourced from PubChem (CID 134144616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).