3-(4-aminopyrimido[4,5-b]quinolin-2-yl)propanoic acid

C14H12N4O2 — CID 84640677

IUPAC3-(4-aminopyrimido[4,5-b]quinolin-2-yl)propanoic acid
SMILESNc1nc(CCC(=O)O)nc2nc3ccccc3cc12
InChIInChI=1S/C14H12N4O2/c15-13-9-7-8-3-1-2-4-10(8)16-14(9)18-11(17-13)5-6-12(19)20/h1-4,7H,5-6H2,(H,19,20)(H2,15,16,17,18)
InChIKeyRSSAVXAIAJPRHT-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.78
Rot. Bonds3

About 3-(4-aminopyrimido[4,5-b]quinolin-2-yl)propanoic acid

3-(4-aminopyrimido[4,5-b]quinolin-2-yl)propanoic acid (PubChem CID 84640677) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-(4-aminopyrimido[4,5-b]quinolin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-aminopyrimido[4,5-b]quinolin-2-yl)propanoic acid
PubChem CID84640677
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name3-(4-aminopyrimido[4,5-b]quinolin-2-yl)propanoic acid
SMILESNc1nc(CCC(=O)O)nc2nc3ccccc3cc12
InChIInChI=1S/C14H12N4O2/c15-13-9-7-8-3-1-2-4-10(8)16-14(9)18-11(17-13)5-6-12(19)20/h1-4,7H,5-6H2,(H,19,20)(H2,15,16,17,18)
InChIKeyRSSAVXAIAJPRHT-UHFFFAOYSA-N
XLogP1.78
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-aminoacridine-1-carboxylic acid
CID 122423819
3-(4-acridin-1-yl-3,5-dibromophenyl)propanoic acid
CID 139950916
2-(2-aminoethyl)-7-ethylpyrimido[4,5-b]quinolin-4-amine
CID 84640458
2-(2-aminoethyl)-9-fluoropyrimido[4,5-b]quinolin-4-amine
CID 84636488
2-(aminomethyl)-7-methylpyrimido[4,5-b]quinolin-4-amine
CID 84629410
4-(2-chloroquinolin-3-yl)butanoic acid
CID 116985219
bis(2-aminoacridin-1-yl)methanone
CID 175429636
4-(3-phenylquinolin-2-yl)butanoic acid
CID 70381801
1-acridin-1-ylbutan-1-one
CID 174652191
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
7-methyl-2-(methylaminomethyl)pyrimido[4,5-b]quinolin-4-amine
CID 84634913
2-(aminomethyl)-8-methoxypyrimido[4,5-b]quinolin-4-amine
CID 84635642

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminopyrimido[4,5-b]quinolin-2-yl)propanoic acid?
The IUPAC name of 3-(4-aminopyrimido[4,5-b]quinolin-2-yl)propanoic acid (CID 84640677) is 3-(4-aminopyrimido[4,5-b]quinolin-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-aminopyrimido[4,5-b]quinolin-2-yl)propanoic acid?
The canonical SMILES for 3-(4-aminopyrimido[4,5-b]quinolin-2-yl)propanoic acid is Nc1nc(CCC(=O)O)nc2nc3ccccc3cc12.
What is the InChIKey of 3-(4-aminopyrimido[4,5-b]quinolin-2-yl)propanoic acid?
The InChIKey is RSSAVXAIAJPRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c15-13-9-7-8-3-1-2-4-10(8)16-14(9)18-11(17-13)5-6-12(19)20/h1-4,7H,5-6H2,(H,19,20)(H2,15,16,17,18).
What are the key properties of 3-(4-aminopyrimido[4,5-b]quinolin-2-yl)propanoic acid?
3-(4-aminopyrimido[4,5-b]quinolin-2-yl)propanoic acid has a molecular weight of 268.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminopyrimido[4,5-b]quinolin-2-yl)propanoic acid is sourced from PubChem (CID 84640677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).