6-(2-hydroxyethylamino)-4-(3-methylanilino)quinazolin-7-ol;6-(2-methoxyethylamino)-4-(3-methylanilino)quinazolin-7-ol

C35H38N8O4 — CID 157473704

IUPAC6-(2-hydroxyethylamino)-4-(3-methylanilino)quinazolin-7-ol;6-(2-methoxyethylamino)-4-(3-methylanilino)quinazolin-7-ol
SMILESCOCCNc1cc2c(Nc3cccc(C)c3)ncnc2cc1O.Cc1cccc(Nc2ncnc3cc(O)c(NCCO)cc23)c1
InChIInChI=1S/C18H20N4O2.C17H18N4O2/c1-12-4-3-5-13(8-12)22-18-14-9-16(19-6-7-24-2)17(23)10-15(14)20-11-21-18;1-11-3-2-4-12(7-11)21-17-13-8-15(18-5-6-22)16(23)9-14(13)19-10-20-17/h3-5,8-11,19,23H,6-7H2,1-2H3,(H,20,21,22);2-4,7-10,18,22-23H,5-6H2,1H3,(H,19,20,21)
InChIKeyBVIHZLOFBQLSOW-UHFFFAOYSA-N
MW634.74 g/mol
LogP6.24
Rot. Bonds11

About 6-(2-hydroxyethylamino)-4-(3-methylanilino)quinazolin-7-ol;6-(2-methoxyethylamino)-4-(3-methylanilino)quinazolin-7-ol

6-(2-hydroxyethylamino)-4-(3-methylanilino)quinazolin-7-ol;6-(2-methoxyethylamino)-4-(3-methylanilino)quinazolin-7-ol (PubChem CID 157473704) has the molecular formula C35H38N8O4 and a molecular weight of 634.74 g/mol. Its IUPAC name is 6-(2-hydroxyethylamino)-4-(3-methylanilino)quinazolin-7-ol;6-(2-methoxyethylamino)-4-(3-methylanilino)quinazolin-7-ol.

Molecular Properties

Compound Name6-(2-hydroxyethylamino)-4-(3-methylanilino)quinazolin-7-ol;6-(2-methoxyethylamino)-4-(3-methylanilino)quinazolin-7-ol
PubChem CID157473704
Molecular FormulaC35H38N8O4
Molecular Weight634.74 g/mol
Exact Mass634.30
IUPAC Name6-(2-hydroxyethylamino)-4-(3-methylanilino)quinazolin-7-ol;6-(2-methoxyethylamino)-4-(3-methylanilino)quinazolin-7-ol
SMILESCOCCNc1cc2c(Nc3cccc(C)c3)ncnc2cc1O.Cc1cccc(Nc2ncnc3cc(O)c(NCCO)cc23)c1
InChIInChI=1S/C18H20N4O2.C17H18N4O2/c1-12-4-3-5-13(8-12)22-18-14-9-16(19-6-7-24-2)17(23)10-15(14)20-11-21-18;1-11-3-2-4-12(7-11)21-17-13-8-15(18-5-6-22)16(23)9-14(13)19-10-20-17/h3-5,8-11,19,23H,6-7H2,1-2H3,(H,20,21,22);2-4,7-10,18,22-23H,5-6H2,1H3,(H,19,20,21)
InChIKeyBVIHZLOFBQLSOW-UHFFFAOYSA-N
XLogP6.24
TPSA169.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500634.74
LogP ≤ 56.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
CID 15295237
N-[7-fluoro-4-(3-methylanilino)quinazolin-6-yl]acetamide
CID 19001462
4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol
CID 159447068
4-(3-bromoanilino)-6-methoxyquinazolin-7-ol
CID 135533250
N-(3-methylphenyl)quinazolin-4-amine
CID 659954
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764
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
4-(3-methylanilino)quinazoline-7-carboxylic acid
CID 1414137
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491
N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane
CID 142379522
6,7-diethoxy-N-[3-(3-methylphenyl)phenyl]quinazolin-4-amine
CID 11014847
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethylamino)-4-(3-methylanilino)quinazolin-7-ol;6-(2-methoxyethylamino)-4-(3-methylanilino)quinazolin-7-ol?
The IUPAC name of 6-(2-hydroxyethylamino)-4-(3-methylanilino)quinazolin-7-ol;6-(2-methoxyethylamino)-4-(3-methylanilino)quinazolin-7-ol (CID 157473704) is 6-(2-hydroxyethylamino)-4-(3-methylanilino)quinazolin-7-ol;6-(2-methoxyethylamino)-4-(3-methylanilino)quinazolin-7-ol.
What is the SMILES notation for 6-(2-hydroxyethylamino)-4-(3-methylanilino)quinazolin-7-ol;6-(2-methoxyethylamino)-4-(3-methylanilino)quinazolin-7-ol?
The canonical SMILES for 6-(2-hydroxyethylamino)-4-(3-methylanilino)quinazolin-7-ol;6-(2-methoxyethylamino)-4-(3-methylanilino)quinazolin-7-ol is COCCNc1cc2c(Nc3cccc(C)c3)ncnc2cc1O.Cc1cccc(Nc2ncnc3cc(O)c(NCCO)cc23)c1.
What is the InChIKey of 6-(2-hydroxyethylamino)-4-(3-methylanilino)quinazolin-7-ol;6-(2-methoxyethylamino)-4-(3-methylanilino)quinazolin-7-ol?
The InChIKey is BVIHZLOFBQLSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2.C17H18N4O2/c1-12-4-3-5-13(8-12)22-18-14-9-16(19-6-7-24-2)17(23)10-15(14)20-11-21-18;1-11-3-2-4-12(7-11)21-17-13-8-15(18-5-6-22)16(23)9-14(13)19-10-20-17/h3-5,8-11,19,23H,6-7H2,1-2H3,(H,20,21,22);2-4,7-10,18,22-23H,5-6H2,1H3,(H,19,20,21).
What are the key properties of 6-(2-hydroxyethylamino)-4-(3-methylanilino)quinazolin-7-ol;6-(2-methoxyethylamino)-4-(3-methylanilino)quinazolin-7-ol?
6-(2-hydroxyethylamino)-4-(3-methylanilino)quinazolin-7-ol;6-(2-methoxyethylamino)-4-(3-methylanilino)quinazolin-7-ol has a molecular weight of 634.74 g/mol, XLogP of 6.24, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethylamino)-4-(3-methylanilino)quinazolin-7-ol;6-(2-methoxyethylamino)-4-(3-methylanilino)quinazolin-7-ol is sourced from PubChem (CID 157473704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).