N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane

C30H49N3O4 — CID 142379522

IUPACN-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane
SMILESCC.CC.CC.COCCOc1cc2ncnc(Nc3cccc(C(C)(C)C)c3)c2cc1OCCOC
InChIInChI=1S/C24H31N3O4.3C2H6/c1-24(2,3)17-7-6-8-18(13-17)27-23-19-14-21(30-11-9-28-4)22(31-12-10-29-5)15-20(19)25-16-26-23;3*1-2/h6-8,13-16H,9-12H2,1-5H3,(H,25,26,27);3*1-2H3
InChIKeyDKRWYHIQXFRXTI-UHFFFAOYSA-N
MW515.74 g/mol
LogP7.80
Rot. Bonds10

About N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane

N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane (PubChem CID 142379522) has the molecular formula C30H49N3O4 and a molecular weight of 515.74 g/mol. Its IUPAC name is N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane.

Molecular Properties

Compound NameN-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane
PubChem CID142379522
Molecular FormulaC30H49N3O4
Molecular Weight515.74 g/mol
Exact Mass515.37
IUPAC NameN-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane
SMILESCC.CC.CC.COCCOc1cc2ncnc(Nc3cccc(C(C)(C)C)c3)c2cc1OCCOC
InChIInChI=1S/C24H31N3O4.3C2H6/c1-24(2,3)17-7-6-8-18(13-17)27-23-19-14-21(30-11-9-28-4)22(31-12-10-29-5)15-20(19)25-16-26-23;3*1-2/h6-8,13-16H,9-12H2,1-5H3,(H,25,26,27);3*1-2H3
InChIKeyDKRWYHIQXFRXTI-UHFFFAOYSA-N
XLogP7.80
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid
CID 153457527
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
4-N-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]benzene-1,4-diamine
CID 171420006
N-[3-(2-fluoroethynyl)phenyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 71183994
N-(4-chlorophenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 139073723
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)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 157286240
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764
ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine
CID 154677880
2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyacetic acid
CID 153457514

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane?
The IUPAC name of N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane (CID 142379522) is N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane.
What is the SMILES notation for N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane?
The canonical SMILES for N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane is CC.CC.CC.COCCOc1cc2ncnc(Nc3cccc(C(C)(C)C)c3)c2cc1OCCOC.
What is the InChIKey of N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane?
The InChIKey is DKRWYHIQXFRXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4.3C2H6/c1-24(2,3)17-7-6-8-18(13-17)27-23-19-14-21(30-11-9-28-4)22(31-12-10-29-5)15-20(19)25-16-26-23;3*1-2/h6-8,13-16H,9-12H2,1-5H3,(H,25,26,27);3*1-2H3.
What are the key properties of N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane?
N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane has a molecular weight of 515.74 g/mol, XLogP of 7.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane is sourced from PubChem (CID 142379522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).