N-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride

C19H18ClN3S — CID 18925082

IUPACN-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3cc(SCCC)ccc23)c1.Cl
InChIInChI=1S/C19H17N3S.ClH/c1-3-10-23-16-8-9-17-18(12-16)20-13-21-19(17)22-15-7-5-6-14(4-2)11-15;/h2,5-9,11-13H,3,10H2,1H3,(H,20,21,22);1H
InChIKeyMANKXCCTWMBZAA-UHFFFAOYSA-N
MW355.89 g/mol
LogP5.28
Rot. Bonds5

About N-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride

N-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride (PubChem CID 18925082) has the molecular formula C19H18ClN3S and a molecular weight of 355.89 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride
PubChem CID18925082
Molecular FormulaC19H18ClN3S
Molecular Weight355.89 g/mol
Exact Mass355.09
IUPAC NameN-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3cc(SCCC)ccc23)c1.Cl
InChIInChI=1S/C19H17N3S.ClH/c1-3-10-23-16-8-9-17-18(12-16)20-13-21-19(17)22-15-7-5-6-14(4-2)11-15;/h2,5-9,11-13H,3,10H2,1H3,(H,20,21,22);1H
InChIKeyMANKXCCTWMBZAA-UHFFFAOYSA-N
XLogP5.28
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.89
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride
CID 22460869
methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
CID 18925025
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine
CID 154677809
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851
N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid
CID 175292977
O-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl]hydroxylamine
CID 154688486
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride
CID 18925061

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride?
The IUPAC name of N-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride (CID 18925082) is N-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride.
What is the SMILES notation for N-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride?
The canonical SMILES for N-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride is C#Cc1cccc(Nc2ncnc3cc(SCCC)ccc23)c1.Cl.
What is the InChIKey of N-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride?
The InChIKey is MANKXCCTWMBZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3S.ClH/c1-3-10-23-16-8-9-17-18(12-16)20-13-21-19(17)22-15-7-5-6-14(4-2)11-15;/h2,5-9,11-13H,3,10H2,1H3,(H,20,21,22);1H.
What are the key properties of N-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride?
N-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride has a molecular weight of 355.89 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-7-propylsulfanylquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 18925082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).