2-[4-[(7-methoxyquinazolin-4-yl)amino]phenyl]ethylphosphonic acid

C17H18N3O4P — CID 155033674

IUPAC2-[4-[(7-methoxyquinazolin-4-yl)amino]phenyl]ethylphosphonic acid
SMILESCOc1ccc2c(Nc3ccc(CCP(=O)(O)O)cc3)ncnc2c1
InChIInChI=1S/C17H18N3O4P/c1-24-14-6-7-15-16(10-14)18-11-19-17(15)20-13-4-2-12(3-5-13)8-9-25(21,22)23/h2-7,10-11H,8-9H2,1H3,(H,18,19,20)(H2,21,22,23)
InChIKeyGTVBBEXNGVKDRP-UHFFFAOYSA-N
MW359.32 g/mol
LogP3.10
Rot. Bonds6

About 2-[4-[(7-methoxyquinazolin-4-yl)amino]phenyl]ethylphosphonic acid

2-[4-[(7-methoxyquinazolin-4-yl)amino]phenyl]ethylphosphonic acid (PubChem CID 155033674) has the molecular formula C17H18N3O4P and a molecular weight of 359.32 g/mol. Its IUPAC name is 2-[4-[(7-methoxyquinazolin-4-yl)amino]phenyl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[(7-methoxyquinazolin-4-yl)amino]phenyl]ethylphosphonic acid
PubChem CID155033674
Molecular FormulaC17H18N3O4P
Molecular Weight359.32 g/mol
Exact Mass359.10
IUPAC Name2-[4-[(7-methoxyquinazolin-4-yl)amino]phenyl]ethylphosphonic acid
SMILESCOc1ccc2c(Nc3ccc(CCP(=O)(O)O)cc3)ncnc2c1
InChIInChI=1S/C17H18N3O4P/c1-24-14-6-7-15-16(10-14)18-11-19-17(15)20-13-4-2-12(3-5-13)8-9-25(21,22)23/h2-7,10-11H,8-9H2,1H3,(H,18,19,20)(H2,21,22,23)
InChIKeyGTVBBEXNGVKDRP-UHFFFAOYSA-N
XLogP3.10
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-dihydroxyphosphinothioyloxyphenyl)-7-methoxyquinazolin-4-amine
CID 154673012
7-methoxy-N-(3-methoxyphenyl)quinazolin-4-amine
CID 21003078
N-[(4-methoxyphenyl)methyl]-4-(quinazolin-4-ylamino)benzamide
CID 2501443
[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid
CID 10181663
N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid
CID 175292977
N-hydroxy-4-[2-[[4-(4-methoxyanilino)quinazolin-6-yl]amino]-2-oxoethyl]benzamide
CID 164577998
2-chloro-4-[(7-methoxyquinazolin-4-yl)amino]benzonitrile
CID 175390232
[4-(4-phenylmethoxyanilino)quinazolin-7-yl] acetate
CID 54081990
2-amino-6-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]hexanoic acid
CID 11441241
4-[4-[(4-fluorophenyl)methoxy]anilino]quinazolin-7-ol
CID 155525820
N-(2-ethoxyphenyl)-7-methoxyquinazolin-4-amine
CID 110434377
4-(4-phenylmethoxyanilino)quinazolin-7-ol
CID 135984119

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-methoxyquinazolin-4-yl)amino]phenyl]ethylphosphonic acid?
The IUPAC name of 2-[4-[(7-methoxyquinazolin-4-yl)amino]phenyl]ethylphosphonic acid (CID 155033674) is 2-[4-[(7-methoxyquinazolin-4-yl)amino]phenyl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[(7-methoxyquinazolin-4-yl)amino]phenyl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[(7-methoxyquinazolin-4-yl)amino]phenyl]ethylphosphonic acid is COc1ccc2c(Nc3ccc(CCP(=O)(O)O)cc3)ncnc2c1.
What is the InChIKey of 2-[4-[(7-methoxyquinazolin-4-yl)amino]phenyl]ethylphosphonic acid?
The InChIKey is GTVBBEXNGVKDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N3O4P/c1-24-14-6-7-15-16(10-14)18-11-19-17(15)20-13-4-2-12(3-5-13)8-9-25(21,22)23/h2-7,10-11H,8-9H2,1H3,(H,18,19,20)(H2,21,22,23).
What are the key properties of 2-[4-[(7-methoxyquinazolin-4-yl)amino]phenyl]ethylphosphonic acid?
2-[4-[(7-methoxyquinazolin-4-yl)amino]phenyl]ethylphosphonic acid has a molecular weight of 359.32 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-methoxyquinazolin-4-yl)amino]phenyl]ethylphosphonic acid is sourced from PubChem (CID 155033674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).