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

C13H16N4O2 — CID 122048827

IUPAC2-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid
SMILESCNc1nc(N(C)C(C)C(=O)O)nc2ccccc12
InChIInChI=1S/C13H16N4O2/c1-8(12(18)19)17(3)13-15-10-7-5-4-6-9(10)11(14-2)16-13/h4-8H,1-3H3,(H,18,19)(H,14,15,16)
InChIKeyDYQKHACBVBAADY-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.58
Rot. Bonds4

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

2-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid (PubChem CID 122048827) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid
PubChem CID122048827
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid
SMILESCNc1nc(N(C)C(C)C(=O)O)nc2ccccc12
InChIInChI=1S/C13H16N4O2/c1-8(12(18)19)17(3)13-15-10-7-5-4-6-9(10)11(14-2)16-13/h4-8H,1-3H3,(H,18,19)(H,14,15,16)
InChIKeyDYQKHACBVBAADY-UHFFFAOYSA-N
XLogP1.58
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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 2-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid (CID 122048827) is 2-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid is CNc1nc(N(C)C(C)C(=O)O)nc2ccccc12.
What is the InChIKey of 2-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid?
The InChIKey is DYQKHACBVBAADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8(12(18)19)17(3)13-15-10-7-5-4-6-9(10)11(14-2)16-13/h4-8H,1-3H3,(H,18,19)(H,14,15,16).
What are the key properties of 2-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid?
2-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid is sourced from PubChem (CID 122048827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).