4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]butanoic acid

C12H21N5O2 — CID 122058445

IUPAC4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]butanoic acid
SMILESCCCCNc1cc(NCCCC(=O)O)nc(N)n1
InChIInChI=1S/C12H21N5O2/c1-2-3-6-14-9-8-10(17-12(13)16-9)15-7-4-5-11(18)19/h8H,2-7H2,1H3,(H,18,19)(H4,13,14,15,16,17)
InChIKeyIFPFSGHFAPHEFO-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.55
Rot. Bonds9

About 4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]butanoic acid

4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]butanoic acid (PubChem CID 122058445) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]butanoic acid
PubChem CID122058445
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]butanoic acid
SMILESCCCCNc1cc(NCCCC(=O)O)nc(N)n1
InChIInChI=1S/C12H21N5O2/c1-2-3-6-14-9-8-10(17-12(13)16-9)15-7-4-5-11(18)19/h8H,2-7H2,1H3,(H,18,19)(H4,13,14,15,16,17)
InChIKeyIFPFSGHFAPHEFO-UHFFFAOYSA-N
XLogP1.55
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-2,2-dimethylbutanoic acid
CID 122126419
4-N-butyl-6-N-methylpyrimidine-2,4,6-triamine
CID 80784820
5-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]pentanamide
CID 106241607
(2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 122050723
4-[2-amino-6-(butylamino)pyrimidin-4-yl]butan-2-one
CID 134572370
4-N-butyl-6-fluoropyrimidine-2,4-diamine
CID 2780461
4-N-hexyl-6-N-methylpyrimidine-2,4,6-triamine
CID 80836329
3-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-N-propylpropanamide
CID 80819032
4-[[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]butanamide
CID 80790862
4-N-decyl-6-methylpyrimidine-2,4-diamine
CID 80855252
1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
CID 122048402
methyl 3-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]propanoate
CID 80797128

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]butanoic acid?
The IUPAC name of 4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]butanoic acid (CID 122058445) is 4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]butanoic acid?
The canonical SMILES for 4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]butanoic acid is CCCCNc1cc(NCCCC(=O)O)nc(N)n1.
What is the InChIKey of 4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]butanoic acid?
The InChIKey is IFPFSGHFAPHEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-2-3-6-14-9-8-10(17-12(13)16-9)15-7-4-5-11(18)19/h8H,2-7H2,1H3,(H,18,19)(H4,13,14,15,16,17).
What are the key properties of 4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]butanoic acid?
4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]butanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.55, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 122058445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).