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

C14H25N5O2 — CID 122126419

IUPAC4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-2,2-dimethylbutanoic acid
SMILESCCCCNc1cc(NCCC(C)(C)C(=O)O)nc(N)n1
InChIInChI=1S/C14H25N5O2/c1-4-5-7-16-10-9-11(19-13(15)18-10)17-8-6-14(2,3)12(20)21/h9H,4-8H2,1-3H3,(H,20,21)(H4,15,16,17,18,19)
InChIKeyKCYJGUKJHCQSOM-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.18
Rot. Bonds9

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

4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-2,2-dimethylbutanoic acid (PubChem CID 122126419) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-2,2-dimethylbutanoic acid
PubChem CID122126419
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-2,2-dimethylbutanoic acid
SMILESCCCCNc1cc(NCCC(C)(C)C(=O)O)nc(N)n1
InChIInChI=1S/C14H25N5O2/c1-4-5-7-16-10-9-11(19-13(15)18-10)17-8-6-14(2,3)12(20)21/h9H,4-8H2,1-3H3,(H,20,21)(H4,15,16,17,18,19)
InChIKeyKCYJGUKJHCQSOM-UHFFFAOYSA-N
XLogP2.18
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.18
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]butanoic acid
CID 122058445
4-N-butyl-6-N-methylpyrimidine-2,4,6-triamine
CID 80784820
(2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 122050723
5-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]pentanamide
CID 106241607
4-N-butyl-6-fluoropyrimidine-2,4-diamine
CID 2780461
4-[2-amino-6-(butylamino)pyrimidin-4-yl]butan-2-one
CID 134572370
4-N-hexyl-6-N-methylpyrimidine-2,4,6-triamine
CID 80836329
4-N-decyl-6-methylpyrimidine-2,4-diamine
CID 80855252
1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
CID 122048402
3-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]-N-propylpropanamide
CID 80819032
methyl 1-[2-amino-6-(butylamino)pyrimidin-4-yl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 166435680
6-chloro-4-N-dodecylpyrimidine-2,4-diamine
CID 15428977

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-2,2-dimethylbutanoic acid (CID 122126419) is 4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-2,2-dimethylbutanoic acid is CCCCNc1cc(NCCC(C)(C)C(=O)O)nc(N)n1.
What is the InChIKey of 4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-2,2-dimethylbutanoic acid?
The InChIKey is KCYJGUKJHCQSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-4-5-7-16-10-9-11(19-13(15)18-10)17-8-6-14(2,3)12(20)21/h9H,4-8H2,1-3H3,(H,20,21)(H4,15,16,17,18,19).
What are the key properties of 4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-2,2-dimethylbutanoic acid?
4-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-2,2-dimethylbutanoic acid has a molecular weight of 295.39 g/mol, XLogP of 2.18, 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]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).