2,6-dichloro-N-(3-ethynylphenyl)-7-(2-methoxyethylsulfanyl)quinazolin-4-amine

C19H15Cl2N3OS — CID 142773057

IUPAC2,6-dichloro-N-(3-ethynylphenyl)-7-(2-methoxyethylsulfanyl)quinazolin-4-amine
SMILESC#Cc1cccc(Nc2nc(Cl)nc3cc(SCCOC)c(Cl)cc23)c1
InChIInChI=1S/C19H15Cl2N3OS/c1-3-12-5-4-6-13(9-12)22-18-14-10-15(20)17(26-8-7-25-2)11-16(14)23-19(21)24-18/h1,4-6,9-11H,7-8H2,2H3,(H,22,23,24)
InChIKeyHZURSSVISHGKNB-UHFFFAOYSA-N
MW404.32 g/mol
LogP5.40
Rot. Bonds6

About 2,6-dichloro-N-(3-ethynylphenyl)-7-(2-methoxyethylsulfanyl)quinazolin-4-amine

2,6-dichloro-N-(3-ethynylphenyl)-7-(2-methoxyethylsulfanyl)quinazolin-4-amine (PubChem CID 142773057) has the molecular formula C19H15Cl2N3OS and a molecular weight of 404.32 g/mol. Its IUPAC name is 2,6-dichloro-N-(3-ethynylphenyl)-7-(2-methoxyethylsulfanyl)quinazolin-4-amine.

Molecular Properties

Compound Name2,6-dichloro-N-(3-ethynylphenyl)-7-(2-methoxyethylsulfanyl)quinazolin-4-amine
PubChem CID142773057
Molecular FormulaC19H15Cl2N3OS
Molecular Weight404.32 g/mol
Exact Mass403.03
IUPAC Name2,6-dichloro-N-(3-ethynylphenyl)-7-(2-methoxyethylsulfanyl)quinazolin-4-amine
SMILESC#Cc1cccc(Nc2nc(Cl)nc3cc(SCCOC)c(Cl)cc23)c1
InChIInChI=1S/C19H15Cl2N3OS/c1-3-12-5-4-6-13(9-12)22-18-14-10-15(20)17(26-8-7-25-2)11-16(14)23-19(21)24-18/h1,4-6,9-11H,7-8H2,2H3,(H,22,23,24)
InChIKeyHZURSSVISHGKNB-UHFFFAOYSA-N
XLogP5.40
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.32
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate
CID 142773010
3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 22693255
N-[2-chloro-4-(3-ethynylanilino)quinazolin-6-yl]prop-2-enamide
CID 141376723
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-(3-bromophenyl)-2-chloro-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 141376740
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine
CID 154677880
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 157286240
O-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl]hydroxylamine
CID 154688486
O-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]hydroxylamine
CID 155055619
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(3-ethynylphenyl)-7-(2-methoxyethylsulfanyl)quinazolin-4-amine?
The IUPAC name of 2,6-dichloro-N-(3-ethynylphenyl)-7-(2-methoxyethylsulfanyl)quinazolin-4-amine (CID 142773057) is 2,6-dichloro-N-(3-ethynylphenyl)-7-(2-methoxyethylsulfanyl)quinazolin-4-amine.
What is the SMILES notation for 2,6-dichloro-N-(3-ethynylphenyl)-7-(2-methoxyethylsulfanyl)quinazolin-4-amine?
The canonical SMILES for 2,6-dichloro-N-(3-ethynylphenyl)-7-(2-methoxyethylsulfanyl)quinazolin-4-amine is C#Cc1cccc(Nc2nc(Cl)nc3cc(SCCOC)c(Cl)cc23)c1.
What is the InChIKey of 2,6-dichloro-N-(3-ethynylphenyl)-7-(2-methoxyethylsulfanyl)quinazolin-4-amine?
The InChIKey is HZURSSVISHGKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3OS/c1-3-12-5-4-6-13(9-12)22-18-14-10-15(20)17(26-8-7-25-2)11-16(14)23-19(21)24-18/h1,4-6,9-11H,7-8H2,2H3,(H,22,23,24).
What are the key properties of 2,6-dichloro-N-(3-ethynylphenyl)-7-(2-methoxyethylsulfanyl)quinazolin-4-amine?
2,6-dichloro-N-(3-ethynylphenyl)-7-(2-methoxyethylsulfanyl)quinazolin-4-amine has a molecular weight of 404.32 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(3-ethynylphenyl)-7-(2-methoxyethylsulfanyl)quinazolin-4-amine is sourced from PubChem (CID 142773057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).