diaminomethylidene-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)azanium

C11H14N5O3+ — CID 135449625

IUPACdiaminomethylidene-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)azanium
SMILESCOc1cc2nc([NH+]=C(N)N)[nH]c(=O)c2cc1OC
InChIInChI=1S/C11H13N5O3/c1-18-7-3-5-6(4-8(7)19-2)14-11(15-9(5)17)16-10(12)13/h3-4H,1-2H3,(H5,12,13,14,15,16,17)/p+1
InChIKeyYWLNDYANIWBMAJ-UHFFFAOYSA-O
MW264.27 g/mol
LogP-2.07
Rot. Bonds3

About diaminomethylidene-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)azanium

diaminomethylidene-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)azanium (PubChem CID 135449625) has the molecular formula C11H14N5O3+ and a molecular weight of 264.27 g/mol. Its IUPAC name is diaminomethylidene-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)azanium.

Molecular Properties

Compound Namediaminomethylidene-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)azanium
PubChem CID135449625
Molecular FormulaC11H14N5O3+
Molecular Weight264.27 g/mol
Exact Mass264.11
IUPAC Namediaminomethylidene-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)azanium
SMILESCOc1cc2nc([NH+]=C(N)N)[nH]c(=O)c2cc1OC
InChIInChI=1S/C11H13N5O3/c1-18-7-3-5-6(4-8(7)19-2)14-11(15-9(5)17)16-10(12)13/h3-4H,1-2H3,(H5,12,13,14,15,16,17)/p+1
InChIKeyYWLNDYANIWBMAJ-UHFFFAOYSA-O
XLogP-2.07
TPSA130.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 5-2.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6,7-dimethoxy-3H-quinazolin-4-one
CID 163409774
6,7-dimethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one
CID 135742363
6,7-dimethoxy-2-methyl-3H-quinazolin-4-one;6-hydroxy-7-methoxy-2-methyl-3H-quinazolin-4-one;methane
CID 158479470
2-(ethylamino)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136951517
6-ethoxy-2-ethyl-7-methoxy-3H-quinazolin-4-one
CID 137010023
2-(cyclopropylmethyl)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136640407
2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135519701
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
CID 135729722
2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135854648
6,7-dimethoxy-2-piperidin-4-yl-3H-quinazolin-4-one
CID 135853225
2-[[ethyl(pyrimidin-2-yl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135697707
6,7-dimethoxy-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135715079

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)azanium?
The IUPAC name of diaminomethylidene-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)azanium (CID 135449625) is diaminomethylidene-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)azanium.
What is the SMILES notation for diaminomethylidene-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)azanium?
The canonical SMILES for diaminomethylidene-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)azanium is COc1cc2nc([NH+]=C(N)N)[nH]c(=O)c2cc1OC.
What is the InChIKey of diaminomethylidene-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)azanium?
The InChIKey is YWLNDYANIWBMAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13N5O3/c1-18-7-3-5-6(4-8(7)19-2)14-11(15-9(5)17)16-10(12)13/h3-4H,1-2H3,(H5,12,13,14,15,16,17)/p+1.
What are the key properties of diaminomethylidene-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)azanium?
diaminomethylidene-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)azanium has a molecular weight of 264.27 g/mol, XLogP of -2.07, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)azanium is sourced from PubChem (CID 135449625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).