1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid

C13H21N5O2 — CID 122048402

IUPAC1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
SMILESCCCCNc1cc(N2CCC(C(=O)O)C2)nc(N)n1
InChIInChI=1S/C13H21N5O2/c1-2-3-5-15-10-7-11(17-13(14)16-10)18-6-4-9(8-18)12(19)20/h7,9H,2-6,8H2,1H3,(H,19,20)(H3,14,15,16,17)
InChIKeyAPFGLOZWNORYLJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.18
Rot. Bonds6

About 1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid

1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid (PubChem CID 122048402) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
PubChem CID122048402
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
SMILESCCCCNc1cc(N2CCC(C(=O)O)C2)nc(N)n1
InChIInChI=1S/C13H21N5O2/c1-2-3-5-15-10-7-11(17-13(14)16-10)18-6-4-9(8-18)12(19)20/h7,9H,2-6,8H2,1H3,(H,19,20)(H3,14,15,16,17)
InChIKeyAPFGLOZWNORYLJ-UHFFFAOYSA-N
XLogP1.18
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid (CID 122048402) is 1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid is CCCCNc1cc(N2CCC(C(=O)O)C2)nc(N)n1.
What is the InChIKey of 1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is APFGLOZWNORYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-2-3-5-15-10-7-11(17-13(14)16-10)18-6-4-9(8-18)12(19)20/h7,9H,2-6,8H2,1H3,(H,19,20)(H3,14,15,16,17).
What are the key properties of 1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid?
1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122048402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).