[4-[[(5,6-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]methanediol

C18H19N3O4 — CID 57125967

IUPAC[4-[[(5,6-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]methanediol
SMILESCOc1ccc2ncnc(NCc3ccc(C(O)O)cc3)c2c1OC
InChIInChI=1S/C18H19N3O4/c1-24-14-8-7-13-15(16(14)25-2)17(21-10-20-13)19-9-11-3-5-12(6-4-11)18(22)23/h3-8,10,18,22-23H,9H2,1-2H3,(H,19,20,21)
InChIKeyVKBYIDQKYZVWCZ-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.24
Rot. Bonds6

About [4-[[(5,6-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]methanediol

[4-[[(5,6-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]methanediol (PubChem CID 57125967) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is [4-[[(5,6-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]methanediol.

Molecular Properties

Compound Name[4-[[(5,6-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]methanediol
PubChem CID57125967
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name[4-[[(5,6-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]methanediol
SMILESCOc1ccc2ncnc(NCc3ccc(C(O)O)cc3)c2c1OC
InChIInChI=1S/C18H19N3O4/c1-24-14-8-7-13-15(16(14)25-2)17(21-10-20-13)19-9-11-3-5-12(6-4-11)18(22)23/h3-8,10,18,22-23H,9H2,1-2H3,(H,19,20,21)
InChIKeyVKBYIDQKYZVWCZ-UHFFFAOYSA-N
XLogP2.24
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 21002356
N-[(4-fluorophenyl)methyl]-6,7-dimethoxyquinazolin-4-amine
CID 1474879
N-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxyquinazolin-4-amine
CID 90489034
[4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid
CID 154672976
5,6-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698116
6-chloro-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine
CID 70854812
6-bromo-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]quinazolin-4-amine
CID 87021028
6-bromo-N-[(4-ethoxy-3-methoxyphenyl)methyl]quinazolin-4-amine
CID 87021045
N-[(4-ethylphenyl)methyl]-6-methoxyquinazolin-4-amine
CID 167659658
5-fluoro-N-[(3-methoxy-4-propoxyphenyl)methyl]quinazolin-4-amine
CID 55854206
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]quinazolin-4-amine
CID 36832499
N-[(4-ethoxy-3-methoxyphenyl)methyl]quinazolin-4-amine
CID 36835195

Frequently Asked Questions

What is the IUPAC name of [4-[[(5,6-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]methanediol?
The IUPAC name of [4-[[(5,6-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]methanediol (CID 57125967) is [4-[[(5,6-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]methanediol.
What is the SMILES notation for [4-[[(5,6-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]methanediol?
The canonical SMILES for [4-[[(5,6-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]methanediol is COc1ccc2ncnc(NCc3ccc(C(O)O)cc3)c2c1OC.
What is the InChIKey of [4-[[(5,6-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]methanediol?
The InChIKey is VKBYIDQKYZVWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-24-14-8-7-13-15(16(14)25-2)17(21-10-20-13)19-9-11-3-5-12(6-4-11)18(22)23/h3-8,10,18,22-23H,9H2,1-2H3,(H,19,20,21).
What are the key properties of [4-[[(5,6-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]methanediol?
[4-[[(5,6-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]methanediol has a molecular weight of 341.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5,6-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]methanediol is sourced from PubChem (CID 57125967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).