4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]pentyl]quinazoline-4,6-diamine

C20H22ClFN4O — CID 69221619

IUPAC4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]pentyl]quinazoline-4,6-diamine
SMILESCC(OCc1cccc(F)c1)C(Cl)CCNc1ncnc2ccc(N)cc12
InChIInChI=1S/C20H22ClFN4O/c1-13(27-11-14-3-2-4-15(22)9-14)18(21)7-8-24-20-17-10-16(23)5-6-19(17)25-12-26-20/h2-6,9-10,12-13,18H,7-8,11,23H2,1H3,(H,24,25,26)
InChIKeyWNNNTYNYNMOWSM-UHFFFAOYSA-N
MW388.87 g/mol
LogP4.37
Rot. Bonds8

About 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]pentyl]quinazoline-4,6-diamine

4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]pentyl]quinazoline-4,6-diamine (PubChem CID 69221619) has the molecular formula C20H22ClFN4O and a molecular weight of 388.87 g/mol. Its IUPAC name is 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]pentyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]pentyl]quinazoline-4,6-diamine
PubChem CID69221619
Molecular FormulaC20H22ClFN4O
Molecular Weight388.87 g/mol
Exact Mass388.15
IUPAC Name4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]pentyl]quinazoline-4,6-diamine
SMILESCC(OCc1cccc(F)c1)C(Cl)CCNc1ncnc2ccc(N)cc12
InChIInChI=1S/C20H22ClFN4O/c1-13(27-11-14-3-2-4-15(22)9-14)18(21)7-8-24-20-17-10-16(23)5-6-19(17)25-12-26-20/h2-6,9-10,12-13,18H,7-8,11,23H2,1H3,(H,24,25,26)
InChIKeyWNNNTYNYNMOWSM-UHFFFAOYSA-N
XLogP4.37
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-[2-(3-fluorophenyl)ethyl]quinazoline-4,6-diamine
CID 64590268
4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine
CID 141177104
4-N-[2-[3-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981974
4-N-[2-(3-chlorophenyl)ethyl]quinazoline-4,6-diamine
CID 509543
4-N-[2-(3-butan-2-yloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981855
6-bromo-N-[2-(3-fluorophenyl)ethyl]quinazolin-4-amine
CID 25175672
4-N-[2-[3-(2-fluoroethoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981903
4-N-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981946
4-N-[2-[4-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981790
4-N-[2-(3-propoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981922
2-[(3-fluorophenyl)methyl]-2-azatricyclo[4.3.0.03,8]nona-1(9),3(8),4,6-tetraene;4-N-pentylquinazoline-4,6-diamine
CID 174731535
4-N-[2-(3-cyclobutyloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981896

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]pentyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]pentyl]quinazoline-4,6-diamine (CID 69221619) is 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]pentyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]pentyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]pentyl]quinazoline-4,6-diamine is CC(OCc1cccc(F)c1)C(Cl)CCNc1ncnc2ccc(N)cc12.
What is the InChIKey of 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]pentyl]quinazoline-4,6-diamine?
The InChIKey is WNNNTYNYNMOWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O/c1-13(27-11-14-3-2-4-15(22)9-14)18(21)7-8-24-20-17-10-16(23)5-6-19(17)25-12-26-20/h2-6,9-10,12-13,18H,7-8,11,23H2,1H3,(H,24,25,26).
What are the key properties of 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]pentyl]quinazoline-4,6-diamine?
4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]pentyl]quinazoline-4,6-diamine has a molecular weight of 388.87 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]pentyl]quinazoline-4,6-diamine is sourced from PubChem (CID 69221619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).