1-[4-[2-[(7-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea

C23H20FN5O — CID 59268617

IUPAC1-[4-[2-[(7-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3cc(F)ccc23)cc1
InChIInChI=1S/C23H20FN5O/c24-17-8-11-20-21(14-17)26-15-27-22(20)25-13-12-16-6-9-19(10-7-16)29-23(30)28-18-4-2-1-3-5-18/h1-11,14-15H,12-13H2,(H,25,26,27)(H2,28,29,30)
InChIKeyHORVUOKLGMUKQR-UHFFFAOYSA-N
MW401.45 g/mol
LogP5.07
Rot. Bonds6

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

1-[4-[2-[(7-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea (PubChem CID 59268617) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-[4-[2-[(7-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-[(7-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea
PubChem CID59268617
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name1-[4-[2-[(7-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3cc(F)ccc23)cc1
InChIInChI=1S/C23H20FN5O/c24-17-8-11-20-21(14-17)26-15-27-22(20)25-13-12-16-6-9-19(10-7-16)29-23(30)28-18-4-2-1-3-5-18/h1-11,14-15H,12-13H2,(H,25,26,27)(H2,28,29,30)
InChIKeyHORVUOKLGMUKQR-UHFFFAOYSA-N
XLogP5.07
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(7-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-[(7-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea (CID 59268617) is 1-[4-[2-[(7-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-[(7-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-[(7-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3cc(F)ccc23)cc1.
What is the InChIKey of 1-[4-[2-[(7-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea?
The InChIKey is HORVUOKLGMUKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O/c24-17-8-11-20-21(14-17)26-15-27-22(20)25-13-12-16-6-9-19(10-7-16)29-23(30)28-18-4-2-1-3-5-18/h1-11,14-15H,12-13H2,(H,25,26,27)(H2,28,29,30).
What are the key properties of 1-[4-[2-[(7-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea?
1-[4-[2-[(7-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea has a molecular weight of 401.45 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(7-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 59268617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).