3-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid

C13H16N4O2 — CID 122059257

IUPAC3-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid
SMILESCNc1nc(N(C)CCC(=O)O)nc2ccccc12
InChIInChI=1S/C13H16N4O2/c1-14-12-9-5-3-4-6-10(9)15-13(16-12)17(2)8-7-11(18)19/h3-6H,7-8H2,1-2H3,(H,18,19)(H,14,15,16)
InChIKeyPXRRQCKUQLAOPH-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.58
Rot. Bonds5

About 3-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid

3-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid (PubChem CID 122059257) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid
PubChem CID122059257
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid
SMILESCNc1nc(N(C)CCC(=O)O)nc2ccccc12
InChIInChI=1S/C13H16N4O2/c1-14-12-9-5-3-4-6-10(9)15-13(16-12)17(2)8-7-11(18)19/h3-6H,7-8H2,1-2H3,(H,18,19)(H,14,15,16)
InChIKeyPXRRQCKUQLAOPH-UHFFFAOYSA-N
XLogP1.58
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid (CID 122059257) is 3-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid is CNc1nc(N(C)CCC(=O)O)nc2ccccc12.
What is the InChIKey of 3-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid?
The InChIKey is PXRRQCKUQLAOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-14-12-9-5-3-4-6-10(9)15-13(16-12)17(2)8-7-11(18)19/h3-6H,7-8H2,1-2H3,(H,18,19)(H,14,15,16).
What are the key properties of 3-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid?
3-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid is sourced from PubChem (CID 122059257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).