1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea

C24H23N5O4 — CID 54585296

IUPAC1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)cc1
InChIInChI=1S/C24H23N5O4/c1-31-18-10-8-17(9-11-18)29-24(30)28-16-6-4-15(5-7-16)27-23-19-12-21(32-2)22(33-3)13-20(19)25-14-26-23/h4-14H,1-3H3,(H,25,26,27)(H2,28,29,30)
InChIKeyXENAFWVEGOOYMA-UHFFFAOYSA-N
MW445.48 g/mol
LogP5.04
Rot. Bonds7

About 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea

1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 54585296) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea
PubChem CID54585296
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)cc1
InChIInChI=1S/C24H23N5O4/c1-31-18-10-8-17(9-11-18)29-24(30)28-16-6-4-15(5-7-16)27-23-19-12-21(32-2)22(33-3)13-20(19)25-14-26-23/h4-14H,1-3H3,(H,25,26,27)(H2,28,29,30)
InChIKeyXENAFWVEGOOYMA-UHFFFAOYSA-N
XLogP5.04
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea (CID 54585296) is 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)cc1.
What is the InChIKey of 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is XENAFWVEGOOYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-31-18-10-8-17(9-11-18)29-24(30)28-16-6-4-15(5-7-16)27-23-19-12-21(32-2)22(33-3)13-20(19)25-14-26-23/h4-14H,1-3H3,(H,25,26,27)(H2,28,29,30).
What are the key properties of 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea?
1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 445.48 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 54585296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).