[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid

C17H19N3O7P2 — CID 10181663

IUPAC[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid
SMILESCOc1cc2ncnc(Nc3ccc(P(=O)(O)CP(=O)(O)O)cc3)c2cc1OC
InChIInChI=1S/C17H19N3O7P2/c1-26-15-7-13-14(8-16(15)27-2)18-9-19-17(13)20-11-3-5-12(6-4-11)28(21,22)10-29(23,24)25/h3-9H,10H2,1-2H3,(H,21,22)(H,18,19,20)(H2,23,24,25)
InChIKeySABHVHBIGLPPIV-UHFFFAOYSA-N
MW439.30 g/mol
LogP2.42
Rot. Bonds7

About [[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid

[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 10181663) has the molecular formula C17H19N3O7P2 and a molecular weight of 439.30 g/mol. Its IUPAC name is [[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid
PubChem CID10181663
Molecular FormulaC17H19N3O7P2
Molecular Weight439.30 g/mol
Exact Mass439.07
IUPAC Name[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid
SMILESCOc1cc2ncnc(Nc3ccc(P(=O)(O)CP(=O)(O)O)cc3)c2cc1OC
InChIInChI=1S/C17H19N3O7P2/c1-26-15-7-13-14(8-16(15)27-2)18-9-19-17(13)20-11-3-5-12(6-4-11)28(21,22)10-29(23,24)25/h3-9H,10H2,1-2H3,(H,21,22)(H,18,19,20)(H2,23,24,25)
InChIKeySABHVHBIGLPPIV-UHFFFAOYSA-N
XLogP2.42
TPSA151.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid
CID 10301892
ethyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 54587267
tert-butyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419898
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;methanamine
CID 145172254
1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
CID 142929534
N-[6-[[2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]acetyl]amino]hexyl]propanamide
CID 59770632
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
3-chloro-N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 162673382
(E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one
CID 155811238
4-N-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]benzene-1,4-diamine
CID 171420006
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenyl]acetamide
CID 90667704
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355

Frequently Asked Questions

What is the IUPAC name of [[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid (CID 10181663) is [[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid is COc1cc2ncnc(Nc3ccc(P(=O)(O)CP(=O)(O)O)cc3)c2cc1OC.
What is the InChIKey of [[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is SABHVHBIGLPPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7P2/c1-26-15-7-13-14(8-16(15)27-2)18-9-19-17(13)20-11-3-5-12(6-4-11)28(21,22)10-29(23,24)25/h3-9H,10H2,1-2H3,(H,21,22)(H,18,19,20)(H2,23,24,25).
What are the key properties of [[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid?
[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 439.30 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 10181663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).