2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid

C11H17N3O2 — CID 3276679

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid
SMILESCc1cc(C)nc(NC(C(=O)O)C(C)C)n1
InChIInChI=1S/C11H17N3O2/c1-6(2)9(10(15)16)14-11-12-7(3)5-8(4)13-11/h5-6,9H,1-4H3,(H,15,16)(H,12,13,14)
InChIKeyIQCAKXCKEWRBAD-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.61
Rot. Bonds4

About 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid

2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid (PubChem CID 3276679) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid
PubChem CID3276679
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid
SMILESCc1cc(C)nc(NC(C(=O)O)C(C)C)n1
InChIInChI=1S/C11H17N3O2/c1-6(2)9(10(15)16)14-11-12-7(3)5-8(4)13-11/h5-6,9H,1-4H3,(H,15,16)(H,12,13,14)
InChIKeyIQCAKXCKEWRBAD-UHFFFAOYSA-N
XLogP1.61
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid (CID 3276679) is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid is Cc1cc(C)nc(NC(C(=O)O)C(C)C)n1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid?
The InChIKey is IQCAKXCKEWRBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-6(2)9(10(15)16)14-11-12-7(3)5-8(4)13-11/h5-6,9H,1-4H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid?
2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid has a molecular weight of 223.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 3276679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).