[5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid

C16H16N3O4P — CID 163399431

IUPAC[5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid
SMILESCOc1cc2ncnc(-c3ccc(CP(O)O)nc3)c2cc1OC
InChIInChI=1S/C16H16N3O4P/c1-22-14-5-12-13(6-15(14)23-2)18-9-19-16(12)10-3-4-11(17-7-10)8-24(20)21/h3-7,9,20-21H,8H2,1-2H3
InChIKeyDGDIQNUUPXYVQP-UHFFFAOYSA-N
MW345.30 g/mol
LogP2.51
Rot. Bonds5

About [5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid

[5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid (PubChem CID 163399431) has the molecular formula C16H16N3O4P and a molecular weight of 345.30 g/mol. Its IUPAC name is [5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid.

Molecular Properties

Compound Name[5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid
PubChem CID163399431
Molecular FormulaC16H16N3O4P
Molecular Weight345.30 g/mol
Exact Mass345.09
IUPAC Name[5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid
SMILESCOc1cc2ncnc(-c3ccc(CP(O)O)nc3)c2cc1OC
InChIInChI=1S/C16H16N3O4P/c1-22-14-5-12-13(6-15(14)23-2)18-9-19-16(12)10-3-4-11(17-7-10)8-24(20)21/h3-7,9,20-21H,8H2,1-2H3
InChIKeyDGDIQNUUPXYVQP-UHFFFAOYSA-N
XLogP2.51
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride
CID 175258585
3-[4-(7-hydroxy-6-methoxyquinazolin-4-yl)phenyl]propanamide
CID 170160312
[4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]phosphonous acid
CID 154672976
6,7-dimethoxy-4-methylquinazoline
CID 4319422
6-(3,4-dimethoxyphenyl)-4-phenylquinazoline
CID 25054917
6,7-dimethoxy-4-[6-[(sulfinoamino)methyl]-3-pyridinyl]quinoline
CID 155100128
tert-butyl N-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate
CID 159893297
2-(6,7-dimethoxyquinazolin-4-yl)-4-ethynylaniline
CID 139771354
6-bromo-2-(6,7-dimethoxyquinazolin-4-yl)pyridin-3-amine
CID 21114586
2-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 170159674
tert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate
CID 160890866
6,7-dimethoxy-4-propylquinazoline
CID 4077807

Frequently Asked Questions

What is the IUPAC name of [5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid?
The IUPAC name of [5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid (CID 163399431) is [5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid.
What is the SMILES notation for [5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid?
The canonical SMILES for [5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid is COc1cc2ncnc(-c3ccc(CP(O)O)nc3)c2cc1OC.
What is the InChIKey of [5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid?
The InChIKey is DGDIQNUUPXYVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N3O4P/c1-22-14-5-12-13(6-15(14)23-2)18-9-19-16(12)10-3-4-11(17-7-10)8-24(20)21/h3-7,9,20-21H,8H2,1-2H3.
What are the key properties of [5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid?
[5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid has a molecular weight of 345.30 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid is sourced from PubChem (CID 163399431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).