4-N-[2-(2-cyclopent-2-en-1-yloxyphenyl)ethyl]quinazoline-4,6-diamine

C21H22N4O — CID 139981968

IUPAC4-N-[2-(2-cyclopent-2-en-1-yloxyphenyl)ethyl]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NCCc3ccccc3OC3C=CCC3)c2c1
InChIInChI=1S/C21H22N4O/c22-16-9-10-19-18(13-16)21(25-14-24-19)23-12-11-15-5-1-4-8-20(15)26-17-6-2-3-7-17/h1-2,4-6,8-10,13-14,17H,3,7,11-12,22H2,(H,23,24,25)
InChIKeyMKTHHCFEZSFIPV-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.96
Rot. Bonds6

About 4-N-[2-(2-cyclopent-2-en-1-yloxyphenyl)ethyl]quinazoline-4,6-diamine

4-N-[2-(2-cyclopent-2-en-1-yloxyphenyl)ethyl]quinazoline-4,6-diamine (PubChem CID 139981968) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-N-[2-(2-cyclopent-2-en-1-yloxyphenyl)ethyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(2-cyclopent-2-en-1-yloxyphenyl)ethyl]quinazoline-4,6-diamine
PubChem CID139981968
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name4-N-[2-(2-cyclopent-2-en-1-yloxyphenyl)ethyl]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NCCc3ccccc3OC3C=CCC3)c2c1
InChIInChI=1S/C21H22N4O/c22-16-9-10-19-18(13-16)21(25-14-24-19)23-12-11-15-5-1-4-8-20(15)26-17-6-2-3-7-17/h1-2,4-6,8-10,13-14,17H,3,7,11-12,22H2,(H,23,24,25)
InChIKeyMKTHHCFEZSFIPV-UHFFFAOYSA-N
XLogP3.96
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981834
4-N-[2-(2-but-2-enoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981921
4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981975
4-N-[2-(2-thiophen-2-yloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981950
4-N-[2-(3-cyclobutyloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981896
4-N-[2-(2-pyridin-4-ylphenyl)ethyl]quinazoline-4,6-diamine
CID 139981788
4-N-[2-(3-fluorophenyl)ethyl]quinazoline-4,6-diamine
CID 64590268
4-N-[2-(3-chlorophenyl)ethyl]quinazoline-4,6-diamine
CID 509543
4-N-[2-(4-methylpiperidin-1-yl)ethyl]quinazoline-4,6-diamine
CID 64588487
4-N-[2-[3-(2-fluoroethoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981903
4-N-[(2-fluorophenyl)methyl]quinazoline-4,6-diamine
CID 64590253
4-N-[2-(3-propoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981922

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(2-cyclopent-2-en-1-yloxyphenyl)ethyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[2-(2-cyclopent-2-en-1-yloxyphenyl)ethyl]quinazoline-4,6-diamine (CID 139981968) is 4-N-[2-(2-cyclopent-2-en-1-yloxyphenyl)ethyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[2-(2-cyclopent-2-en-1-yloxyphenyl)ethyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[2-(2-cyclopent-2-en-1-yloxyphenyl)ethyl]quinazoline-4,6-diamine is Nc1ccc2ncnc(NCCc3ccccc3OC3C=CCC3)c2c1.
What is the InChIKey of 4-N-[2-(2-cyclopent-2-en-1-yloxyphenyl)ethyl]quinazoline-4,6-diamine?
The InChIKey is MKTHHCFEZSFIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c22-16-9-10-19-18(13-16)21(25-14-24-19)23-12-11-15-5-1-4-8-20(15)26-17-6-2-3-7-17/h1-2,4-6,8-10,13-14,17H,3,7,11-12,22H2,(H,23,24,25).
What are the key properties of 4-N-[2-(2-cyclopent-2-en-1-yloxyphenyl)ethyl]quinazoline-4,6-diamine?
4-N-[2-(2-cyclopent-2-en-1-yloxyphenyl)ethyl]quinazoline-4,6-diamine has a molecular weight of 346.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(2-cyclopent-2-en-1-yloxyphenyl)ethyl]quinazoline-4,6-diamine is sourced from PubChem (CID 139981968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).