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

C25H25N5O3 — CID 134135683

IUPAC1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-(2,3-dimethylphenyl)urea
SMILESCOc1cc(Nc2ncnc3c(NC(=O)Nc4cccc(C)c4C)cccc23)cc(OC)c1
InChIInChI=1S/C25H25N5O3/c1-15-7-5-9-21(16(15)2)29-25(31)30-22-10-6-8-20-23(22)26-14-27-24(20)28-17-11-18(32-3)13-19(12-17)33-4/h5-14H,1-4H3,(H,26,27,28)(H2,29,30,31)
InChIKeyIEQJUIGHBVBJRH-UHFFFAOYSA-N
MW443.51 g/mol
LogP5.65
Rot. Bonds6

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

1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-(2,3-dimethylphenyl)urea (PubChem CID 134135683) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-(2,3-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-(2,3-dimethylphenyl)urea
PubChem CID134135683
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-(2,3-dimethylphenyl)urea
SMILESCOc1cc(Nc2ncnc3c(NC(=O)Nc4cccc(C)c4C)cccc23)cc(OC)c1
InChIInChI=1S/C25H25N5O3/c1-15-7-5-9-21(16(15)2)29-25(31)30-22-10-6-8-20-23(22)26-14-27-24(20)28-17-11-18(32-3)13-19(12-17)33-4/h5-14H,1-4H3,(H,26,27,28)(H2,29,30,31)
InChIKeyIEQJUIGHBVBJRH-UHFFFAOYSA-N
XLogP5.65
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-(2,3-dimethylphenyl)urea?
The IUPAC name of 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-(2,3-dimethylphenyl)urea (CID 134135683) is 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-(2,3-dimethylphenyl)urea.
What is the SMILES notation for 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-(2,3-dimethylphenyl)urea?
The canonical SMILES for 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-(2,3-dimethylphenyl)urea is COc1cc(Nc2ncnc3c(NC(=O)Nc4cccc(C)c4C)cccc23)cc(OC)c1.
What is the InChIKey of 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-(2,3-dimethylphenyl)urea?
The InChIKey is IEQJUIGHBVBJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-15-7-5-9-21(16(15)2)29-25(31)30-22-10-6-8-20-23(22)26-14-27-24(20)28-17-11-18(32-3)13-19(12-17)33-4/h5-14H,1-4H3,(H,26,27,28)(H2,29,30,31).
What are the key properties of 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-(2,3-dimethylphenyl)urea?
1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-(2,3-dimethylphenyl)urea has a molecular weight of 443.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]-3-(2,3-dimethylphenyl)urea is sourced from PubChem (CID 134135683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).