1-[4-[2-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea

C23H19F2N5O — CID 166629806

IUPAC1-[4-[2-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3cc(F)c(F)cc23)cc1
InChIInChI=1S/C23H19F2N5O/c24-19-12-18-21(13-20(19)25)27-14-28-22(18)26-11-10-15-6-8-17(9-7-15)30-23(31)29-16-4-2-1-3-5-16/h1-9,12-14H,10-11H2,(H,26,27,28)(H2,29,30,31)
InChIKeyDGCIJDABQSMRMU-UHFFFAOYSA-N
MW419.44 g/mol
LogP5.21
Rot. Bonds6

About 1-[4-[2-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea

1-[4-[2-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea (PubChem CID 166629806) has the molecular formula C23H19F2N5O and a molecular weight of 419.44 g/mol. Its IUPAC name is 1-[4-[2-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea
PubChem CID166629806
Molecular FormulaC23H19F2N5O
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name1-[4-[2-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3cc(F)c(F)cc23)cc1
InChIInChI=1S/C23H19F2N5O/c24-19-12-18-21(13-20(19)25)27-14-28-22(18)26-11-10-15-6-8-17(9-7-15)30-23(31)29-16-4-2-1-3-5-16/h1-9,12-14H,10-11H2,(H,26,27,28)(H2,29,30,31)
InChIKeyDGCIJDABQSMRMU-UHFFFAOYSA-N
XLogP5.21
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea (CID 166629806) is 1-[4-[2-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3cc(F)c(F)cc23)cc1.
What is the InChIKey of 1-[4-[2-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea?
The InChIKey is DGCIJDABQSMRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O/c24-19-12-18-21(13-20(19)25)27-14-28-22(18)26-11-10-15-6-8-17(9-7-15)30-23(31)29-16-4-2-1-3-5-16/h1-9,12-14H,10-11H2,(H,26,27,28)(H2,29,30,31).
What are the key properties of 1-[4-[2-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea?
1-[4-[2-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea has a molecular weight of 419.44 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 166629806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).