N-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine

C16H13N3 — CID 91068757

IUPACN-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3c2=CCCC=3)c1
InChIInChI=1S/C16H13N3/c1-2-12-6-5-7-13(10-12)19-16-14-8-3-4-9-15(14)17-11-18-16/h1,5-11H,3-4H2,(H,17,18,19)
InChIKeyWCOMBUHUQCBWKS-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.56
Rot. Bonds2

About N-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine

N-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine (PubChem CID 91068757) has the molecular formula C16H13N3 and a molecular weight of 247.30 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine
PubChem CID91068757
Molecular FormulaC16H13N3
Molecular Weight247.30 g/mol
Exact Mass247.11
IUPAC NameN-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3c2=CCCC=3)c1
InChIInChI=1S/C16H13N3/c1-2-12-6-5-7-13(10-12)19-16-14-8-3-4-9-15(14)17-11-18-16/h1,5-11H,3-4H2,(H,17,18,19)
InChIKeyWCOMBUHUQCBWKS-UHFFFAOYSA-N
XLogP1.56
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride
CID 18925061
N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851
N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride
CID 22460869
N-(3-ethynylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 22460891
3-bromo-N-(3-ethynylphenyl)pyridin-2-amine
CID 61374877
N-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine
CID 23225844
N-(3-ethynylphenyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine
CID 143597651
3-ethynyl-N-tris(3-ethynylanilino)silylaniline
CID 141475139
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709082

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine (CID 91068757) is N-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine is C#Cc1cccc(Nc2ncnc3c2=CCCC=3)c1.
What is the InChIKey of N-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine?
The InChIKey is WCOMBUHUQCBWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3/c1-2-12-6-5-7-13(10-12)19-16-14-8-3-4-9-15(14)17-11-18-16/h1,5-11H,3-4H2,(H,17,18,19).
What are the key properties of N-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine?
N-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine has a molecular weight of 247.30 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine is sourced from PubChem (CID 91068757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).