2-[(4-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid

C19H14N4O3 — CID 698347

IUPAC2-[(4-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid
SMILESCc1cc(Nc2ccccc2C(=O)O)nc2nc3ccccc3c(=O)n12
InChIInChI=1S/C19H14N4O3/c1-11-10-16(20-15-9-5-3-7-13(15)18(25)26)22-19-21-14-8-4-2-6-12(14)17(24)23(11)19/h2-10H,1H3,(H,25,26)(H,20,21,22)
InChIKeyAEUYWXCVWXOJFV-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.99
Rot. Bonds3

About 2-[(4-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid

2-[(4-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid (PubChem CID 698347) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(4-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid
PubChem CID698347
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name2-[(4-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid
SMILESCc1cc(Nc2ccccc2C(=O)O)nc2nc3ccccc3c(=O)n12
InChIInChI=1S/C19H14N4O3/c1-11-10-16(20-15-9-5-3-7-13(15)18(25)26)22-19-21-14-8-4-2-6-12(14)17(24)23(11)19/h2-10H,1H3,(H,25,26)(H,20,21,22)
InChIKeyAEUYWXCVWXOJFV-UHFFFAOYSA-N
XLogP2.99
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid?
The IUPAC name of 2-[(4-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid (CID 698347) is 2-[(4-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(4-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid?
The canonical SMILES for 2-[(4-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid is Cc1cc(Nc2ccccc2C(=O)O)nc2nc3ccccc3c(=O)n12.
What is the InChIKey of 2-[(4-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid?
The InChIKey is AEUYWXCVWXOJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c1-11-10-16(20-15-9-5-3-7-13(15)18(25)26)22-19-21-14-8-4-2-6-12(14)17(24)23(11)19/h2-10H,1H3,(H,25,26)(H,20,21,22).
What are the key properties of 2-[(4-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid?
2-[(4-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid has a molecular weight of 346.35 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid is sourced from PubChem (CID 698347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).