6,7-dimethoxyquinazolin-4-amine;(5-methylsulfanylnaphthalen-1-yl)phosphonous acid

C21H22N3O4PS — CID 170764451

IUPAC6,7-dimethoxyquinazolin-4-amine;(5-methylsulfanylnaphthalen-1-yl)phosphonous acid
SMILESCOc1cc2ncnc(N)c2cc1OC.CSc1cccc2c(P(O)O)cccc12
InChIInChI=1S/C11H11O2PS.C10H11N3O2/c1-15-11-7-3-4-8-9(11)5-2-6-10(8)14(12)13;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11/h2-7,12-13H,1H3;3-5H,1-2H3,(H2,11,12,13)
InChIKeyNAKUSWIXRGLDLI-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.71
Rot. Bonds4

About 6,7-dimethoxyquinazolin-4-amine;(5-methylsulfanylnaphthalen-1-yl)phosphonous acid

6,7-dimethoxyquinazolin-4-amine;(5-methylsulfanylnaphthalen-1-yl)phosphonous acid (PubChem CID 170764451) has the molecular formula C21H22N3O4PS and a molecular weight of 443.47 g/mol. Its IUPAC name is 6,7-dimethoxyquinazolin-4-amine;(5-methylsulfanylnaphthalen-1-yl)phosphonous acid.

Molecular Properties

Compound Name6,7-dimethoxyquinazolin-4-amine;(5-methylsulfanylnaphthalen-1-yl)phosphonous acid
PubChem CID170764451
Molecular FormulaC21H22N3O4PS
Molecular Weight443.47 g/mol
Exact Mass443.11
IUPAC Name6,7-dimethoxyquinazolin-4-amine;(5-methylsulfanylnaphthalen-1-yl)phosphonous acid
SMILESCOc1cc2ncnc(N)c2cc1OC.CSc1cccc2c(P(O)O)cccc12
InChIInChI=1S/C11H11O2PS.C10H11N3O2/c1-15-11-7-3-4-8-9(11)5-2-6-10(8)14(12)13;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11/h2-7,12-13H,1H3;3-5H,1-2H3,(H2,11,12,13)
InChIKeyNAKUSWIXRGLDLI-UHFFFAOYSA-N
XLogP3.71
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxyquinazolin-4-amine;(4-methylsulfanylphenyl)urea
CID 170764490
7-methoxy-6-propan-2-yloxyquinazolin-4-amine
CID 141299467
4-amino-6-methoxyquinazolin-7-ol
CID 135697903
6-methoxyquinazoline-4,7-diamine
CID 142061671
1,3-dicyclohexylurea;6,7-dimethoxyquinazolin-4-amine
CID 174731053
2-[4-[3-(4-amino-6-methoxyquinazolin-7-yl)oxypropyl]piperazin-1-yl]ethanol
CID 141094981
3-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]phenol
CID 127034132
6,7-dimethoxy-4-methylquinazoline
CID 4319422
6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 22649262
6,7-dimethoxy-4-pyridin-2-ylsulfanylquinazoline
CID 2808855
6,7-dimethoxy-4-phenylsulfanylquinazoline
CID 141248835
6-(2,3-dimethoxyphenyl)-5-methoxypyrimidin-4-amine
CID 82794447

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxyquinazolin-4-amine;(5-methylsulfanylnaphthalen-1-yl)phosphonous acid?
The IUPAC name of 6,7-dimethoxyquinazolin-4-amine;(5-methylsulfanylnaphthalen-1-yl)phosphonous acid (CID 170764451) is 6,7-dimethoxyquinazolin-4-amine;(5-methylsulfanylnaphthalen-1-yl)phosphonous acid.
What is the SMILES notation for 6,7-dimethoxyquinazolin-4-amine;(5-methylsulfanylnaphthalen-1-yl)phosphonous acid?
The canonical SMILES for 6,7-dimethoxyquinazolin-4-amine;(5-methylsulfanylnaphthalen-1-yl)phosphonous acid is COc1cc2ncnc(N)c2cc1OC.CSc1cccc2c(P(O)O)cccc12.
What is the InChIKey of 6,7-dimethoxyquinazolin-4-amine;(5-methylsulfanylnaphthalen-1-yl)phosphonous acid?
The InChIKey is NAKUSWIXRGLDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11O2PS.C10H11N3O2/c1-15-11-7-3-4-8-9(11)5-2-6-10(8)14(12)13;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11/h2-7,12-13H,1H3;3-5H,1-2H3,(H2,11,12,13).
What are the key properties of 6,7-dimethoxyquinazolin-4-amine;(5-methylsulfanylnaphthalen-1-yl)phosphonous acid?
6,7-dimethoxyquinazolin-4-amine;(5-methylsulfanylnaphthalen-1-yl)phosphonous acid has a molecular weight of 443.47 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxyquinazolin-4-amine;(5-methylsulfanylnaphthalen-1-yl)phosphonous acid is sourced from PubChem (CID 170764451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).