6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione

C12H18N4O2 — CID 114382909

IUPAC6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione
SMILESC#CC(C)Nc1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N4O2/c1-4-6-7-16-10(13)9(14-8(3)5-2)11(17)15-12(16)18/h2,8,14H,4,6-7,13H2,1,3H3,(H,15,17,18)
InChIKeyGKPUZTHVUQUWFB-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.35
Rot. Bonds5

About 6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione

6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione (PubChem CID 114382909) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione
PubChem CID114382909
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione
SMILESC#CC(C)Nc1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N4O2/c1-4-6-7-16-10(13)9(14-8(3)5-2)11(17)15-12(16)18/h2,8,14H,4,6-7,13H2,1,3H3,(H,15,17,18)
InChIKeyGKPUZTHVUQUWFB-UHFFFAOYSA-N
XLogP0.35
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione with MolForge

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Related Compounds

6-amino-5-(but-3-yn-2-ylamino)-1-ethylpyrimidine-2,4-dione
CID 114383008
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)amino]propanamide
CID 60702032
6-amino-1-butyl-5-[(1-methoxy-3-methylbutan-2-yl)amino]pyrimidine-2,4-dione
CID 65048686
6-amino-1-butyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrimidine-2,4-dione
CID 63966820
6-amino-1-ethyl-5-(heptan-2-ylamino)pyrimidine-2,4-dione
CID 60649196
6-amino-1-butyl-5-(2-methylsulfonylethylamino)pyrimidine-2,4-dione
CID 60918354
6-amino-5-(1-methoxypropan-2-ylamino)-1-propylpyrimidine-2,4-dione
CID 60649217
6-amino-5-(hexan-3-ylamino)-1-propylpyrimidine-2,4-dione
CID 62046800
6-amino-5-(2-butoxyethylamino)-1-butylpyrimidine-2,4-dione
CID 61169718
6-amino-1-butyl-5-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-2,4-dione
CID 62947582
6-amino-1-butyl-5-(3-methoxypropylamino)pyrimidine-2,4-dione
CID 60649021
6-amino-5-hydrazinyl-1-propylpyrimidine-2,4-dione
CID 60920992

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione (CID 114382909) is 6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione is C#CC(C)Nc1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione?
The InChIKey is GKPUZTHVUQUWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-4-6-7-16-10(13)9(14-8(3)5-2)11(17)15-12(16)18/h2,8,14H,4,6-7,13H2,1,3H3,(H,15,17,18).
What are the key properties of 6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione?
6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione has a molecular weight of 250.30 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione is sourced from PubChem (CID 114382909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).