4-N-[2-[3-[(5-methylthiophen-2-yl)methoxy]phenyl]ethyl]quinazoline-4,6-diamine

C22H22N4OS — CID 139981796

IUPAC4-N-[2-[3-[(5-methylthiophen-2-yl)methoxy]phenyl]ethyl]quinazoline-4,6-diamine
SMILESCc1ccc(COc2cccc(CCNc3ncnc4ccc(N)cc34)c2)s1
InChIInChI=1S/C22H22N4OS/c1-15-5-7-19(28-15)13-27-18-4-2-3-16(11-18)9-10-24-22-20-12-17(23)6-8-21(20)25-14-26-22/h2-8,11-12,14H,9-10,13,23H2,1H3,(H,24,25,26)
InChIKeyDRUFXPVBQXVWMQ-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.82
Rot. Bonds7

About 4-N-[2-[3-[(5-methylthiophen-2-yl)methoxy]phenyl]ethyl]quinazoline-4,6-diamine

4-N-[2-[3-[(5-methylthiophen-2-yl)methoxy]phenyl]ethyl]quinazoline-4,6-diamine (PubChem CID 139981796) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-N-[2-[3-[(5-methylthiophen-2-yl)methoxy]phenyl]ethyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-[3-[(5-methylthiophen-2-yl)methoxy]phenyl]ethyl]quinazoline-4,6-diamine
PubChem CID139981796
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name4-N-[2-[3-[(5-methylthiophen-2-yl)methoxy]phenyl]ethyl]quinazoline-4,6-diamine
SMILESCc1ccc(COc2cccc(CCNc3ncnc4ccc(N)cc34)c2)s1
InChIInChI=1S/C22H22N4OS/c1-15-5-7-19(28-15)13-27-18-4-2-3-16(11-18)9-10-24-22-20-12-17(23)6-8-21(20)25-14-26-22/h2-8,11-12,14H,9-10,13,23H2,1H3,(H,24,25,26)
InChIKeyDRUFXPVBQXVWMQ-UHFFFAOYSA-N
XLogP4.82
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-(3-propoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981922
4-N-[2-[3-(2-fluoroethoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981903
4-N-[2-[3-(pyrazin-2-ylmethoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981850
4-N-[2-[3-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981974
4-N-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981946
4-N-[2-(3-butan-2-yloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981855
4-N-[2-(3-cyclobutyloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981896
4-N-[2-(3-chlorophenyl)ethyl]quinazoline-4,6-diamine
CID 509543
4-N-[2-(3-fluorophenyl)ethyl]quinazoline-4,6-diamine
CID 64590268
4-N-[2-(5-chlorothiophen-2-yl)ethyl]quinazoline-4,6-diamine
CID 106036887
4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981848
4-N-[2-[4-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981790

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[3-[(5-methylthiophen-2-yl)methoxy]phenyl]ethyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[2-[3-[(5-methylthiophen-2-yl)methoxy]phenyl]ethyl]quinazoline-4,6-diamine (CID 139981796) is 4-N-[2-[3-[(5-methylthiophen-2-yl)methoxy]phenyl]ethyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[2-[3-[(5-methylthiophen-2-yl)methoxy]phenyl]ethyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[2-[3-[(5-methylthiophen-2-yl)methoxy]phenyl]ethyl]quinazoline-4,6-diamine is Cc1ccc(COc2cccc(CCNc3ncnc4ccc(N)cc34)c2)s1.
What is the InChIKey of 4-N-[2-[3-[(5-methylthiophen-2-yl)methoxy]phenyl]ethyl]quinazoline-4,6-diamine?
The InChIKey is DRUFXPVBQXVWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-15-5-7-19(28-15)13-27-18-4-2-3-16(11-18)9-10-24-22-20-12-17(23)6-8-21(20)25-14-26-22/h2-8,11-12,14H,9-10,13,23H2,1H3,(H,24,25,26).
What are the key properties of 4-N-[2-[3-[(5-methylthiophen-2-yl)methoxy]phenyl]ethyl]quinazoline-4,6-diamine?
4-N-[2-[3-[(5-methylthiophen-2-yl)methoxy]phenyl]ethyl]quinazoline-4,6-diamine has a molecular weight of 390.51 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[3-[(5-methylthiophen-2-yl)methoxy]phenyl]ethyl]quinazoline-4,6-diamine is sourced from PubChem (CID 139981796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).