4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine

C24H19ClFN5O2 — CID 11525530

IUPAC4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccc(NC5=NCCO5)cc34)cc2Cl)c1
InChIInChI=1S/C24H19ClFN5O2/c25-20-12-18(5-7-22(20)33-13-15-2-1-3-16(26)10-15)30-23-19-11-17(31-24-27-8-9-32-24)4-6-21(19)28-14-29-23/h1-7,10-12,14H,8-9,13H2,(H,27,31)(H,28,29,30)
InChIKeyVPLCVXZXAUKIFN-UHFFFAOYSA-N
MW463.90 g/mol
LogP5.54
Rot. Bonds6

About 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine

4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine (PubChem CID 11525530) has the molecular formula C24H19ClFN5O2 and a molecular weight of 463.90 g/mol. Its IUPAC name is 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine
PubChem CID11525530
Molecular FormulaC24H19ClFN5O2
Molecular Weight463.90 g/mol
Exact Mass463.12
IUPAC Name4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccc(NC5=NCCO5)cc34)cc2Cl)c1
InChIInChI=1S/C24H19ClFN5O2/c25-20-12-18(5-7-22(20)33-13-15-2-1-3-16(26)10-15)30-23-19-11-17(31-24-27-8-9-32-24)4-6-21(19)28-14-29-23/h1-7,10-12,14H,8-9,13H2,(H,27,31)(H,28,29,30)
InChIKeyVPLCVXZXAUKIFN-UHFFFAOYSA-N
XLogP5.54
TPSA80.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.90
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
The IUPAC name of 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine (CID 11525530) is 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine is Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC5=NCCO5)cc34)cc2Cl)c1.
What is the InChIKey of 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
The InChIKey is VPLCVXZXAUKIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O2/c25-20-12-18(5-7-22(20)33-13-15-2-1-3-16(26)10-15)30-23-19-11-17(31-24-27-8-9-32-24)4-6-21(19)28-14-29-23/h1-7,10-12,14H,8-9,13H2,(H,27,31)(H,28,29,30).
What are the key properties of 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine has a molecular weight of 463.90 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine is sourced from PubChem (CID 11525530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).