methyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate

C19H14N4O3 — CID 876457

IUPACmethyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccn2c(=O)c3ccccc3nc2n1
InChIInChI=1S/C19H14N4O3/c1-26-18(25)13-7-3-5-9-15(13)20-16-10-11-23-17(24)12-6-2-4-8-14(12)21-19(23)22-16/h2-11H,1H3,(H,20,21,22)
InChIKeyAXNBAGVOKKQQEZ-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.77
Rot. Bonds3

About methyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate

methyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate (PubChem CID 876457) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is methyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate
PubChem CID876457
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Namemethyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccn2c(=O)c3ccccc3nc2n1
InChIInChI=1S/C19H14N4O3/c1-26-18(25)13-7-3-5-9-15(13)20-16-10-11-23-17(24)12-6-2-4-8-14(12)21-19(23)22-16/h2-11H,1H3,(H,20,21,22)
InChIKeyAXNBAGVOKKQQEZ-UHFFFAOYSA-N
XLogP2.77
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze methyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate with MolForge

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Related Compounds

propan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate
CID 23767985
N-methyl-2-[(6-oxopyrimido[2,1-b]quinazolin-1-ium-2-yl)amino]benzamide
CID 135513509
methyl 2-[(3-methyl-4-oxoquinazolin-2-yl)methyl]benzoate
CID 23738534
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297
2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]-N-phenylbenzamide chloride
CID 21235885
methyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]benzoate
CID 2714539
methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112878838
N-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide
CID 3807063
methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate
CID 4974103
4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193329
methyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate
CID 11349298
methyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868921

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate?
The IUPAC name of methyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate (CID 876457) is methyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate.
What is the SMILES notation for methyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate?
The canonical SMILES for methyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate is COC(=O)c1ccccc1Nc1ccn2c(=O)c3ccccc3nc2n1.
What is the InChIKey of methyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate?
The InChIKey is AXNBAGVOKKQQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c1-26-18(25)13-7-3-5-9-15(13)20-16-10-11-23-17(24)12-6-2-4-8-14(12)21-19(23)22-16/h2-11H,1H3,(H,20,21,22).
What are the key properties of methyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate?
methyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate has a molecular weight of 346.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate is sourced from PubChem (CID 876457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).