4-[2-amino-6-(butylamino)pyrimidin-4-yl]butan-2-one

C12H20N4O — CID 134572370

IUPAC4-[2-amino-6-(butylamino)pyrimidin-4-yl]butan-2-one
SMILESCCCCNc1cc(CCC(C)=O)nc(N)n1
InChIInChI=1S/C12H20N4O/c1-3-4-7-14-11-8-10(6-5-9(2)17)15-12(13)16-11/h8H,3-7H2,1-2H3,(H3,13,14,15,16)
InChIKeyXTCCHGVAHXFFKX-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.79
Rot. Bonds7

About 4-[2-amino-6-(butylamino)pyrimidin-4-yl]butan-2-one

4-[2-amino-6-(butylamino)pyrimidin-4-yl]butan-2-one (PubChem CID 134572370) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 4-[2-amino-6-(butylamino)pyrimidin-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[2-amino-6-(butylamino)pyrimidin-4-yl]butan-2-one
PubChem CID134572370
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name4-[2-amino-6-(butylamino)pyrimidin-4-yl]butan-2-one
SMILESCCCCNc1cc(CCC(C)=O)nc(N)n1
InChIInChI=1S/C12H20N4O/c1-3-4-7-14-11-8-10(6-5-9(2)17)15-12(13)16-11/h8H,3-7H2,1-2H3,(H3,13,14,15,16)
InChIKeyXTCCHGVAHXFFKX-UHFFFAOYSA-N
XLogP1.79
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-2,2-dimethylbutanoic acid
CID 122126419
5-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]pentanamide
CID 106241607
4-N-butyl-6-N-methylpyrimidine-2,4,6-triamine
CID 80784820
4-N-butyl-6-fluoropyrimidine-2,4-diamine
CID 2780461
(2R)-2-[[2-amino-6-(butylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 122050723
4-N-decyl-6-methylpyrimidine-2,4-diamine
CID 80855252
4-N-hexyl-6-N-methylpyrimidine-2,4,6-triamine
CID 80836329
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
5-[(2-amino-6-methylpyrimidin-4-yl)amino]pentanamide
CID 106241520
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]butan-2-one?
The IUPAC name of 4-[2-amino-6-(butylamino)pyrimidin-4-yl]butan-2-one (CID 134572370) is 4-[2-amino-6-(butylamino)pyrimidin-4-yl]butan-2-one.
What is the SMILES notation for 4-[2-amino-6-(butylamino)pyrimidin-4-yl]butan-2-one?
The canonical SMILES for 4-[2-amino-6-(butylamino)pyrimidin-4-yl]butan-2-one is CCCCNc1cc(CCC(C)=O)nc(N)n1.
What is the InChIKey of 4-[2-amino-6-(butylamino)pyrimidin-4-yl]butan-2-one?
The InChIKey is XTCCHGVAHXFFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-3-4-7-14-11-8-10(6-5-9(2)17)15-12(13)16-11/h8H,3-7H2,1-2H3,(H3,13,14,15,16).
What are the key properties of 4-[2-amino-6-(butylamino)pyrimidin-4-yl]butan-2-one?
4-[2-amino-6-(butylamino)pyrimidin-4-yl]butan-2-one has a molecular weight of 236.32 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-(butylamino)pyrimidin-4-yl]butan-2-one is sourced from PubChem (CID 134572370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).