[4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid

C17H18N3O4P — CID 154672976

IUPAC[4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid
SMILESCOc1cc2ncnc(NCc3ccc(P(O)O)cc3)c2cc1OC
InChIInChI=1S/C17H18N3O4P/c1-23-15-7-13-14(8-16(15)24-2)19-10-20-17(13)18-9-11-3-5-12(6-4-11)25(21)22/h3-8,10,21-22H,9H2,1-2H3,(H,18,19,20)
InChIKeyMBKNRVJRPMSKNG-UHFFFAOYSA-N
MW359.32 g/mol
LogP2.18
Rot. Bonds6

About [4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid

[4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid (PubChem CID 154672976) has the molecular formula C17H18N3O4P and a molecular weight of 359.32 g/mol. Its IUPAC name is [4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid.

Molecular Properties

Compound Name[4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid
PubChem CID154672976
Molecular FormulaC17H18N3O4P
Molecular Weight359.32 g/mol
Exact Mass359.10
IUPAC Name[4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid
SMILESCOc1cc2ncnc(NCc3ccc(P(O)O)cc3)c2cc1OC
InChIInChI=1S/C17H18N3O4P/c1-23-15-7-13-14(8-16(15)24-2)19-10-20-17(13)18-9-11-3-5-12(6-4-11)25(21)22/h3-8,10,21-22H,9H2,1-2H3,(H,18,19,20)
InChIKeyMBKNRVJRPMSKNG-UHFFFAOYSA-N
XLogP2.18
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-6,7-dimethoxyquinazolin-4-amine
CID 1474879
bis[4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenoxy]-oxophosphanium
CID 155026757
8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one
CID 58172505
N-[(3,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 21002356
N-[(4-ethylphenyl)methyl]-6-methoxyquinazolin-4-amine
CID 167659658
6,7-dimethoxy-4-[2-[4-(sulfamoylamino)phenyl]ethylamino]quinazoline
CID 151000530
6-bromo-N-[(4-ethoxy-3-methoxyphenyl)methyl]quinazolin-4-amine
CID 87021045
1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea
CID 162663780
N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-6,7-dimethoxyquinazolin-4-amine
CID 71761600
N-[(4-chlorophenyl)methyl]-6,7,8-trimethoxyquinazolin-4-amine
CID 11710213
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;methanamine
CID 145172254
N-[(4-ethoxy-3-methoxyphenyl)methyl]quinazolin-4-amine
CID 36835195

Frequently Asked Questions

What is the IUPAC name of [4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid?
The IUPAC name of [4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid (CID 154672976) is [4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid.
What is the SMILES notation for [4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid?
The canonical SMILES for [4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid is COc1cc2ncnc(NCc3ccc(P(O)O)cc3)c2cc1OC.
What is the InChIKey of [4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid?
The InChIKey is MBKNRVJRPMSKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N3O4P/c1-23-15-7-13-14(8-16(15)24-2)19-10-20-17(13)18-9-11-3-5-12(6-4-11)25(21)22/h3-8,10,21-22H,9H2,1-2H3,(H,18,19,20).
What are the key properties of [4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid?
[4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid has a molecular weight of 359.32 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid is sourced from PubChem (CID 154672976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).