3-methyl-4-[[4-(N-methylanilino)quinazolin-2-yl]amino]phenol

C22H20N4O — CID 10428354

IUPAC3-methyl-4-[[4-(N-methylanilino)quinazolin-2-yl]amino]phenol
SMILESCc1cc(O)ccc1Nc1nc(N(C)c2ccccc2)c2ccccc2n1
InChIInChI=1S/C22H20N4O/c1-15-14-17(27)12-13-19(15)23-22-24-20-11-7-6-10-18(20)21(25-22)26(2)16-8-4-3-5-9-16/h3-14,27H,1-2H3,(H,23,24,25)
InChIKeyWAUGXAPVZWOOPR-UHFFFAOYSA-N
MW356.43 g/mol
LogP5.16
Rot. Bonds4

About 3-methyl-4-[[4-(N-methylanilino)quinazolin-2-yl]amino]phenol

3-methyl-4-[[4-(N-methylanilino)quinazolin-2-yl]amino]phenol (PubChem CID 10428354) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-methyl-4-[[4-(N-methylanilino)quinazolin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-methyl-4-[[4-(N-methylanilino)quinazolin-2-yl]amino]phenol
PubChem CID10428354
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name3-methyl-4-[[4-(N-methylanilino)quinazolin-2-yl]amino]phenol
SMILESCc1cc(O)ccc1Nc1nc(N(C)c2ccccc2)c2ccccc2n1
InChIInChI=1S/C22H20N4O/c1-15-14-17(27)12-13-19(15)23-22-24-20-11-7-6-10-18(20)21(25-22)26(2)16-8-4-3-5-9-16/h3-14,27H,1-2H3,(H,23,24,25)
InChIKeyWAUGXAPVZWOOPR-UHFFFAOYSA-N
XLogP5.16
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[4-(N-methylanilino)quinazolin-2-yl]amino]phenol?
The IUPAC name of 3-methyl-4-[[4-(N-methylanilino)quinazolin-2-yl]amino]phenol (CID 10428354) is 3-methyl-4-[[4-(N-methylanilino)quinazolin-2-yl]amino]phenol.
What is the SMILES notation for 3-methyl-4-[[4-(N-methylanilino)quinazolin-2-yl]amino]phenol?
The canonical SMILES for 3-methyl-4-[[4-(N-methylanilino)quinazolin-2-yl]amino]phenol is Cc1cc(O)ccc1Nc1nc(N(C)c2ccccc2)c2ccccc2n1.
What is the InChIKey of 3-methyl-4-[[4-(N-methylanilino)quinazolin-2-yl]amino]phenol?
The InChIKey is WAUGXAPVZWOOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-15-14-17(27)12-13-19(15)23-22-24-20-11-7-6-10-18(20)21(25-22)26(2)16-8-4-3-5-9-16/h3-14,27H,1-2H3,(H,23,24,25).
What are the key properties of 3-methyl-4-[[4-(N-methylanilino)quinazolin-2-yl]amino]phenol?
3-methyl-4-[[4-(N-methylanilino)quinazolin-2-yl]amino]phenol has a molecular weight of 356.43 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[4-(N-methylanilino)quinazolin-2-yl]amino]phenol is sourced from PubChem (CID 10428354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).