methyl 2-amino-4-oxo-4aH-quinazoline-7-carboxylate

C10H9N3O3 — CID 59496681

IUPACmethyl 2-amino-4-oxo-4aH-quinazoline-7-carboxylate
SMILESCOC(=O)C1=CC2=NC(N)=NC(=O)C2C=C1
InChIInChI=1S/C10H9N3O3/c1-16-9(15)5-2-3-6-7(4-5)12-10(11)13-8(6)14/h2-4,6H,1H3,(H2,11,13,14)
InChIKeyQLAFAPGIQKBMFA-UHFFFAOYSA-N
MW219.20 g/mol
LogP-0.43
Rot. Bonds1

About methyl 2-amino-4-oxo-4aH-quinazoline-7-carboxylate

methyl 2-amino-4-oxo-4aH-quinazoline-7-carboxylate (PubChem CID 59496681) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is methyl 2-amino-4-oxo-4aH-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-oxo-4aH-quinazoline-7-carboxylate
PubChem CID59496681
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Namemethyl 2-amino-4-oxo-4aH-quinazoline-7-carboxylate
SMILESCOC(=O)C1=CC2=NC(N)=NC(=O)C2C=C1
InChIInChI=1S/C10H9N3O3/c1-16-9(15)5-2-3-6-7(4-5)12-10(11)13-8(6)14/h2-4,6H,1H3,(H2,11,13,14)
InChIKeyQLAFAPGIQKBMFA-UHFFFAOYSA-N
XLogP-0.43
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-imino-4-oxo-4aH-quinazoline-7-carboxylate
CID 140554038
methyl 4-oxo-4aH-quinazoline-7-carboxylate
CID 71304419
ethyl 4-oxo-4aH-quinazoline-6-carboxylate
CID 71650531
ethyl 2-oxo-4aH-quinoline-7-carboxylate
CID 72744845
methyl 3-methyl-2-oxo-4aH-quinoline-7-carboxylate
CID 74017935
2-amino-4-oxo-4aH-quinazoline-6-carboxylic acid
CID 76851018
methyl 4-oxo-4aH-quinazoline-6-carboxylate
CID 77621069
methyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-7-carboxylate
CID 78270872
Methyl 3-methyl-2-oxo-1,2-dihydro-7-quinolinecarboxylate
CID 133661644
methyl (4aS)-4-oxo-4aH-quinazoline-7-carboxylate
CID 146673873

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-oxo-4aH-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-amino-4-oxo-4aH-quinazoline-7-carboxylate (CID 59496681) is methyl 2-amino-4-oxo-4aH-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-amino-4-oxo-4aH-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-amino-4-oxo-4aH-quinazoline-7-carboxylate is COC(=O)C1=CC2=NC(N)=NC(=O)C2C=C1.
What is the InChIKey of methyl 2-amino-4-oxo-4aH-quinazoline-7-carboxylate?
The InChIKey is QLAFAPGIQKBMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-16-9(15)5-2-3-6-7(4-5)12-10(11)13-8(6)14/h2-4,6H,1H3,(H2,11,13,14).
What are the key properties of methyl 2-amino-4-oxo-4aH-quinazoline-7-carboxylate?
methyl 2-amino-4-oxo-4aH-quinazoline-7-carboxylate has a molecular weight of 219.20 g/mol, XLogP of -0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-oxo-4aH-quinazoline-7-carboxylate is sourced from PubChem (CID 59496681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).