4-N-(3-prop-2-ynoxyphenyl)quinazoline-4,7-diamine

C17H14N4O — CID 169450976

IUPAC4-N-(3-prop-2-ynoxyphenyl)quinazoline-4,7-diamine
SMILESC#CCOc1cccc(Nc2ncnc3cc(N)ccc23)c1
InChIInChI=1S/C17H14N4O/c1-2-8-22-14-5-3-4-13(10-14)21-17-15-7-6-12(18)9-16(15)19-11-20-17/h1,3-7,9-11H,8,18H2,(H,19,20,21)
InChIKeyNNRASODTQBPMCR-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.97
Rot. Bonds4

About 4-N-(3-prop-2-ynoxyphenyl)quinazoline-4,7-diamine

4-N-(3-prop-2-ynoxyphenyl)quinazoline-4,7-diamine (PubChem CID 169450976) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 4-N-(3-prop-2-ynoxyphenyl)quinazoline-4,7-diamine.

Molecular Properties

Compound Name4-N-(3-prop-2-ynoxyphenyl)quinazoline-4,7-diamine
PubChem CID169450976
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name4-N-(3-prop-2-ynoxyphenyl)quinazoline-4,7-diamine
SMILESC#CCOc1cccc(Nc2ncnc3cc(N)ccc23)c1
InChIInChI=1S/C17H14N4O/c1-2-8-22-14-5-3-4-13(10-14)21-17-15-7-6-12(18)9-16(15)19-11-20-17/h1,3-7,9-11H,8,18H2,(H,19,20,21)
InChIKeyNNRASODTQBPMCR-UHFFFAOYSA-N
XLogP2.97
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-chlorophenyl)quinazoline-4,7-diamine
CID 5328193
7-methoxy-N-(3-methoxyphenyl)quinazolin-4-amine
CID 21003078
2-chloro-N-[[3-[(6-prop-2-ynoxyquinazolin-4-yl)amino]phenyl]methyl]acetamide
CID 162395886
4-N-(2,3-dichlorophenyl)quinazoline-4,7-diamine
CID 65337053
4-N-thiophen-3-ylquinazoline-4,7-diamine
CID 66352541
4-N-(3-bromo-4-fluorophenyl)quinazoline-4,7-diamine
CID 104775655
4-N-(4-fluoro-3-methylphenyl)quinazoline-4,7-diamine
CID 65336890
7-chloro-N-(3-chlorophenyl)quinazolin-4-amine
CID 1475054
N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid
CID 175292977
N-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride
CID 18925082
methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
CID 18925025
4-N-(2,4,6-trimethylphenyl)quinazoline-4,7-diamine
CID 141449290

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-prop-2-ynoxyphenyl)quinazoline-4,7-diamine?
The IUPAC name of 4-N-(3-prop-2-ynoxyphenyl)quinazoline-4,7-diamine (CID 169450976) is 4-N-(3-prop-2-ynoxyphenyl)quinazoline-4,7-diamine.
What is the SMILES notation for 4-N-(3-prop-2-ynoxyphenyl)quinazoline-4,7-diamine?
The canonical SMILES for 4-N-(3-prop-2-ynoxyphenyl)quinazoline-4,7-diamine is C#CCOc1cccc(Nc2ncnc3cc(N)ccc23)c1.
What is the InChIKey of 4-N-(3-prop-2-ynoxyphenyl)quinazoline-4,7-diamine?
The InChIKey is NNRASODTQBPMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c1-2-8-22-14-5-3-4-13(10-14)21-17-15-7-6-12(18)9-16(15)19-11-20-17/h1,3-7,9-11H,8,18H2,(H,19,20,21).
What are the key properties of 4-N-(3-prop-2-ynoxyphenyl)quinazoline-4,7-diamine?
4-N-(3-prop-2-ynoxyphenyl)quinazoline-4,7-diamine has a molecular weight of 290.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-prop-2-ynoxyphenyl)quinazoline-4,7-diamine is sourced from PubChem (CID 169450976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).