3-[[5-iodo-6-(2-methylpropyl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid

C13H20IN3O2 — CID 122064734

IUPAC3-[[5-iodo-6-(2-methylpropyl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
SMILESCC(C)Cc1ncnc(N(C)CC(C)C(=O)O)c1I
InChIInChI=1S/C13H20IN3O2/c1-8(2)5-10-11(14)12(16-7-15-10)17(4)6-9(3)13(18)19/h7-9H,5-6H2,1-4H3,(H,18,19)
InChIKeyBWQYUNDRHMUDAL-UHFFFAOYSA-N
MW377.23 g/mol
LogP2.44
Rot. Bonds6

About 3-[[5-iodo-6-(2-methylpropyl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid

3-[[5-iodo-6-(2-methylpropyl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid (PubChem CID 122064734) has the molecular formula C13H20IN3O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is 3-[[5-iodo-6-(2-methylpropyl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-iodo-6-(2-methylpropyl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
PubChem CID122064734
Molecular FormulaC13H20IN3O2
Molecular Weight377.23 g/mol
Exact Mass377.06
IUPAC Name3-[[5-iodo-6-(2-methylpropyl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
SMILESCC(C)Cc1ncnc(N(C)CC(C)C(=O)O)c1I
InChIInChI=1S/C13H20IN3O2/c1-8(2)5-10-11(14)12(16-7-15-10)17(4)6-9(3)13(18)19/h7-9H,5-6H2,1-4H3,(H,18,19)
InChIKeyBWQYUNDRHMUDAL-UHFFFAOYSA-N
XLogP2.44
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-iodo-6-(2-methylpropyl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[5-iodo-6-(2-methylpropyl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid (CID 122064734) is 3-[[5-iodo-6-(2-methylpropyl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[5-iodo-6-(2-methylpropyl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-iodo-6-(2-methylpropyl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid is CC(C)Cc1ncnc(N(C)CC(C)C(=O)O)c1I.
What is the InChIKey of 3-[[5-iodo-6-(2-methylpropyl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid?
The InChIKey is BWQYUNDRHMUDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3O2/c1-8(2)5-10-11(14)12(16-7-15-10)17(4)6-9(3)13(18)19/h7-9H,5-6H2,1-4H3,(H,18,19).
What are the key properties of 3-[[5-iodo-6-(2-methylpropyl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid?
3-[[5-iodo-6-(2-methylpropyl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid has a molecular weight of 377.23 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-iodo-6-(2-methylpropyl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122064734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).