7-(2-chloroethoxy)-N-[4-(ethylsulfanylmethyl)phenyl]-6-methoxyquinazolin-4-amine

C20H22ClN3O2S — CID 163762319

IUPAC7-(2-chloroethoxy)-N-[4-(ethylsulfanylmethyl)phenyl]-6-methoxyquinazolin-4-amine
SMILESCCSCc1ccc(Nc2ncnc3cc(OCCCl)c(OC)cc23)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-3-27-12-14-4-6-15(7-5-14)24-20-16-10-18(25-2)19(26-9-8-21)11-17(16)22-13-23-20/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,22,23,24)
InChIKeyLZFVZLVNRYDNOV-UHFFFAOYSA-N
MW403.94 g/mol
LogP5.25
Rot. Bonds9

About 7-(2-chloroethoxy)-N-[4-(ethylsulfanylmethyl)phenyl]-6-methoxyquinazolin-4-amine

7-(2-chloroethoxy)-N-[4-(ethylsulfanylmethyl)phenyl]-6-methoxyquinazolin-4-amine (PubChem CID 163762319) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 7-(2-chloroethoxy)-N-[4-(ethylsulfanylmethyl)phenyl]-6-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name7-(2-chloroethoxy)-N-[4-(ethylsulfanylmethyl)phenyl]-6-methoxyquinazolin-4-amine
PubChem CID163762319
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name7-(2-chloroethoxy)-N-[4-(ethylsulfanylmethyl)phenyl]-6-methoxyquinazolin-4-amine
SMILESCCSCc1ccc(Nc2ncnc3cc(OCCCl)c(OC)cc23)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-3-27-12-14-4-6-15(7-5-14)24-20-16-10-18(25-2)19(26-9-8-21)11-17(16)22-13-23-20/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,22,23,24)
InChIKeyLZFVZLVNRYDNOV-UHFFFAOYSA-N
XLogP5.25
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.94
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
CID 142929534
2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid
CID 175403103
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;methanamine
CID 145172254
N-(4-chlorophenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 139073723
4-N-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]benzene-1,4-diamine
CID 171420006
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
N-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]acetamide
CID 129010594
6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine
CID 154677809
ethyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 54587267
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloroethoxy)-N-[4-(ethylsulfanylmethyl)phenyl]-6-methoxyquinazolin-4-amine?
The IUPAC name of 7-(2-chloroethoxy)-N-[4-(ethylsulfanylmethyl)phenyl]-6-methoxyquinazolin-4-amine (CID 163762319) is 7-(2-chloroethoxy)-N-[4-(ethylsulfanylmethyl)phenyl]-6-methoxyquinazolin-4-amine.
What is the SMILES notation for 7-(2-chloroethoxy)-N-[4-(ethylsulfanylmethyl)phenyl]-6-methoxyquinazolin-4-amine?
The canonical SMILES for 7-(2-chloroethoxy)-N-[4-(ethylsulfanylmethyl)phenyl]-6-methoxyquinazolin-4-amine is CCSCc1ccc(Nc2ncnc3cc(OCCCl)c(OC)cc23)cc1.
What is the InChIKey of 7-(2-chloroethoxy)-N-[4-(ethylsulfanylmethyl)phenyl]-6-methoxyquinazolin-4-amine?
The InChIKey is LZFVZLVNRYDNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-3-27-12-14-4-6-15(7-5-14)24-20-16-10-18(25-2)19(26-9-8-21)11-17(16)22-13-23-20/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,22,23,24).
What are the key properties of 7-(2-chloroethoxy)-N-[4-(ethylsulfanylmethyl)phenyl]-6-methoxyquinazolin-4-amine?
7-(2-chloroethoxy)-N-[4-(ethylsulfanylmethyl)phenyl]-6-methoxyquinazolin-4-amine has a molecular weight of 403.94 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloroethoxy)-N-[4-(ethylsulfanylmethyl)phenyl]-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 163762319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).