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

C25H21ClFN5O2 — CID 11569157

IUPAC4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine
SMILESCC1COC(Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)=N1
InChIInChI=1S/C25H21ClFN5O2/c1-15-12-34-25(30-15)32-18-5-7-22-20(10-18)24(29-14-28-22)31-19-6-8-23(21(26)11-19)33-13-16-3-2-4-17(27)9-16/h2-11,14-15H,12-13H2,1H3,(H,30,32)(H,28,29,31)
InChIKeyPKYKYZJQNRPUQR-UHFFFAOYSA-N
MW477.93 g/mol
LogP5.93
Rot. Bonds6

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

4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine (PubChem CID 11569157) has the molecular formula C25H21ClFN5O2 and a molecular weight of 477.93 g/mol. Its IUPAC name is 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4-methyl-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-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine
PubChem CID11569157
Molecular FormulaC25H21ClFN5O2
Molecular Weight477.93 g/mol
Exact Mass477.14
IUPAC Name4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine
SMILESCC1COC(Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)=N1
InChIInChI=1S/C25H21ClFN5O2/c1-15-12-34-25(30-15)32-18-5-7-22-20(10-18)24(29-14-28-22)31-19-6-8-23(21(26)11-19)33-13-16-3-2-4-17(27)9-16/h2-11,14-15H,12-13H2,1H3,(H,30,32)(H,28,29,31)
InChIKeyPKYKYZJQNRPUQR-UHFFFAOYSA-N
XLogP5.93
TPSA80.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.93
LogP ≤ 55.93
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-methyl-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-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine (CID 11569157) is 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4-methyl-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-methyl-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-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine is CC1COC(Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)=N1.
What is the InChIKey of 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
The InChIKey is PKYKYZJQNRPUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O2/c1-15-12-34-25(30-15)32-18-5-7-22-20(10-18)24(29-14-28-22)31-19-6-8-23(21(26)11-19)33-13-16-3-2-4-17(27)9-16/h2-11,14-15H,12-13H2,1H3,(H,30,32)(H,28,29,31).
What are the key properties of 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine has a molecular weight of 477.93 g/mol, XLogP of 5.93, 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-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine is sourced from PubChem (CID 11569157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).