1-phenyl-3-[4-[2-(quinazolin-4-ylamino)ethyl]phenyl]urea

C23H21N5O — CID 59268623

IUPAC1-phenyl-3-[4-[2-(quinazolin-4-ylamino)ethyl]phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3ccccc23)cc1
InChIInChI=1S/C23H21N5O/c29-23(27-18-6-2-1-3-7-18)28-19-12-10-17(11-13-19)14-15-24-22-20-8-4-5-9-21(20)25-16-26-22/h1-13,16H,14-15H2,(H,24,25,26)(H2,27,28,29)
InChIKeyUNCZMIFVJLNKAJ-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.93
Rot. Bonds6

About 1-phenyl-3-[4-[2-(quinazolin-4-ylamino)ethyl]phenyl]urea

1-phenyl-3-[4-[2-(quinazolin-4-ylamino)ethyl]phenyl]urea (PubChem CID 59268623) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 1-phenyl-3-[4-[2-(quinazolin-4-ylamino)ethyl]phenyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[4-[2-(quinazolin-4-ylamino)ethyl]phenyl]urea
PubChem CID59268623
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name1-phenyl-3-[4-[2-(quinazolin-4-ylamino)ethyl]phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3ccccc23)cc1
InChIInChI=1S/C23H21N5O/c29-23(27-18-6-2-1-3-7-18)28-19-12-10-17(11-13-19)14-15-24-22-20-8-4-5-9-21(20)25-16-26-22/h1-13,16H,14-15H2,(H,24,25,26)(H2,27,28,29)
InChIKeyUNCZMIFVJLNKAJ-UHFFFAOYSA-N
XLogP4.93
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-[2-(quinazolin-4-ylamino)ethyl]phenyl]urea?
The IUPAC name of 1-phenyl-3-[4-[2-(quinazolin-4-ylamino)ethyl]phenyl]urea (CID 59268623) is 1-phenyl-3-[4-[2-(quinazolin-4-ylamino)ethyl]phenyl]urea.
What is the SMILES notation for 1-phenyl-3-[4-[2-(quinazolin-4-ylamino)ethyl]phenyl]urea?
The canonical SMILES for 1-phenyl-3-[4-[2-(quinazolin-4-ylamino)ethyl]phenyl]urea is O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3ccccc23)cc1.
What is the InChIKey of 1-phenyl-3-[4-[2-(quinazolin-4-ylamino)ethyl]phenyl]urea?
The InChIKey is UNCZMIFVJLNKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c29-23(27-18-6-2-1-3-7-18)28-19-12-10-17(11-13-19)14-15-24-22-20-8-4-5-9-21(20)25-16-26-22/h1-13,16H,14-15H2,(H,24,25,26)(H2,27,28,29).
What are the key properties of 1-phenyl-3-[4-[2-(quinazolin-4-ylamino)ethyl]phenyl]urea?
1-phenyl-3-[4-[2-(quinazolin-4-ylamino)ethyl]phenyl]urea has a molecular weight of 383.46 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-[2-(quinazolin-4-ylamino)ethyl]phenyl]urea is sourced from PubChem (CID 59268623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).