(2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid

C13H23N5O2 — CID 122050723

IUPAC(2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
SMILESCCCCNc1cc(N[C@@H](C(=O)O)C(C)C)nc(N)n1
InChIInChI=1S/C13H23N5O2/c1-4-5-6-15-9-7-10(18-13(14)17-9)16-11(8(2)3)12(19)20/h7-8,11H,4-6H2,1-3H3,(H,19,20)(H4,14,15,16,17,18)/t11-/m1/s1
InChIKeyNHKIZECHRCFVTP-LLVKDONJSA-N
MW281.36 g/mol
LogP1.79
Rot. Bonds8

About (2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid

(2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid (PubChem CID 122050723) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
PubChem CID122050723
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name(2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
SMILESCCCCNc1cc(N[C@@H](C(=O)O)C(C)C)nc(N)n1
InChIInChI=1S/C13H23N5O2/c1-4-5-6-15-9-7-10(18-13(14)17-9)16-11(8(2)3)12(19)20/h7-8,11H,4-6H2,1-3H3,(H,19,20)(H4,14,15,16,17,18)/t11-/m1/s1
InChIKeyNHKIZECHRCFVTP-LLVKDONJSA-N
XLogP1.79
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid (CID 122050723) is (2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid is CCCCNc1cc(N[C@@H](C(=O)O)C(C)C)nc(N)n1.
What is the InChIKey of (2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid?
The InChIKey is NHKIZECHRCFVTP-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-4-5-6-15-9-7-10(18-13(14)17-9)16-11(8(2)3)12(19)20/h7-8,11H,4-6H2,1-3H3,(H,19,20)(H4,14,15,16,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid?
(2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.79, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 122050723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).