4-methyl-2-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]phenol

C20H18N4OS — CID 91963559

IUPAC4-methyl-2-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]phenol
SMILESCc1ccc(O)c(Nc2nc(NCc3cccs3)c3ccccc3n2)c1
InChIInChI=1S/C20H18N4OS/c1-13-8-9-18(25)17(11-13)23-20-22-16-7-3-2-6-15(16)19(24-20)21-12-14-5-4-10-26-14/h2-11,25H,12H2,1H3,(H2,21,22,23,24)
InChIKeySHQCFXWDKVCGLO-UHFFFAOYSA-N
MW362.46 g/mol
LogP5.06
Rot. Bonds5

About 4-methyl-2-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]phenol

4-methyl-2-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]phenol (PubChem CID 91963559) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-methyl-2-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-methyl-2-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]phenol
PubChem CID91963559
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name4-methyl-2-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]phenol
SMILESCc1ccc(O)c(Nc2nc(NCc3cccs3)c3ccccc3n2)c1
InChIInChI=1S/C20H18N4OS/c1-13-8-9-18(25)17(11-13)23-20-22-16-7-3-2-6-15(16)19(24-20)21-12-14-5-4-10-26-14/h2-11,25H,12H2,1H3,(H2,21,22,23,24)
InChIKeySHQCFXWDKVCGLO-UHFFFAOYSA-N
XLogP5.06
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.46
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]phenol
CID 71690802
2-N-(2,5-dichlorophenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963566
2-N-ethyl-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 80776181
2-N-(2,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963577
2-N-(4-fluorophenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963526
2-N-(3-chlorophenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963528
4-N-propyl-2-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91966295
2-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]-4-methylphenol
CID 71691173
4-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]benzamide
CID 91963552
4-N-prop-2-enyl-2-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963705
2-N-[(2-methoxyphenyl)methyl]-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963631
4-N-(2-phenylethyl)-2-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963741

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]phenol?
The IUPAC name of 4-methyl-2-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]phenol (CID 91963559) is 4-methyl-2-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]phenol.
What is the SMILES notation for 4-methyl-2-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]phenol?
The canonical SMILES for 4-methyl-2-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]phenol is Cc1ccc(O)c(Nc2nc(NCc3cccs3)c3ccccc3n2)c1.
What is the InChIKey of 4-methyl-2-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]phenol?
The InChIKey is SHQCFXWDKVCGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-13-8-9-18(25)17(11-13)23-20-22-16-7-3-2-6-15(16)19(24-20)21-12-14-5-4-10-26-14/h2-11,25H,12H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-methyl-2-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]phenol?
4-methyl-2-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]phenol has a molecular weight of 362.46 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]amino]phenol is sourced from PubChem (CID 91963559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).