6-amino-1-butyl-5-(thian-4-ylamino)pyrimidine-2,4-dione

C13H22N4O2S — CID 115599961

IUPAC6-amino-1-butyl-5-(thian-4-ylamino)pyrimidine-2,4-dione
SMILESCCCCn1c(N)c(NC2CCSCC2)c(=O)[nH]c1=O
InChIInChI=1S/C13H22N4O2S/c1-2-3-6-17-11(14)10(12(18)16-13(17)19)15-9-4-7-20-8-5-9/h9,15H,2-8,14H2,1H3,(H,16,18,19)
InChIKeyXTICNPOXZGBCHM-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.23
Rot. Bonds5

About 6-amino-1-butyl-5-(thian-4-ylamino)pyrimidine-2,4-dione

6-amino-1-butyl-5-(thian-4-ylamino)pyrimidine-2,4-dione (PubChem CID 115599961) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 6-amino-1-butyl-5-(thian-4-ylamino)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-butyl-5-(thian-4-ylamino)pyrimidine-2,4-dione
PubChem CID115599961
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name6-amino-1-butyl-5-(thian-4-ylamino)pyrimidine-2,4-dione
SMILESCCCCn1c(N)c(NC2CCSCC2)c(=O)[nH]c1=O
InChIInChI=1S/C13H22N4O2S/c1-2-3-6-17-11(14)10(12(18)16-13(17)19)15-9-4-7-20-8-5-9/h9,15H,2-8,14H2,1H3,(H,16,18,19)
InChIKeyXTICNPOXZGBCHM-UHFFFAOYSA-N
XLogP1.23
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-1-butyl-5-[(2-methylcyclohexyl)amino]pyrimidine-2,4-dione
CID 60649267
6-amino-1-ethyl-5-(thian-4-ylmethylamino)pyrimidine-2,4-dione
CID 115625293
6-amino-5-(2-butoxyethylamino)-1-butylpyrimidine-2,4-dione
CID 61169718
6-amino-1-butyl-5-(2-methylsulfonylethylamino)pyrimidine-2,4-dione
CID 60918354
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)amino]-N-ethylacetamide
CID 60661495
6-amino-1-butyl-5-(5-methylsulfanylpentylamino)pyrimidine-2,4-dione
CID 104925628
6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione
CID 114382909
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
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)amino]propanamide
CID 60702032
6-amino-5-[(2,3-dimethylcyclohexyl)amino]-1-propylpyrimidine-2,4-dione
CID 60662372
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-(thian-4-ylamino)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-butyl-5-(thian-4-ylamino)pyrimidine-2,4-dione (CID 115599961) is 6-amino-1-butyl-5-(thian-4-ylamino)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-butyl-5-(thian-4-ylamino)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-butyl-5-(thian-4-ylamino)pyrimidine-2,4-dione is CCCCn1c(N)c(NC2CCSCC2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-butyl-5-(thian-4-ylamino)pyrimidine-2,4-dione?
The InChIKey is XTICNPOXZGBCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-2-3-6-17-11(14)10(12(18)16-13(17)19)15-9-4-7-20-8-5-9/h9,15H,2-8,14H2,1H3,(H,16,18,19).
What are the key properties of 6-amino-1-butyl-5-(thian-4-ylamino)pyrimidine-2,4-dione?
6-amino-1-butyl-5-(thian-4-ylamino)pyrimidine-2,4-dione has a molecular weight of 298.41 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-butyl-5-(thian-4-ylamino)pyrimidine-2,4-dione is sourced from PubChem (CID 115599961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).