1-[2-[3-(2-amino-1,3-thiazol-4-yl)propylamino]-4-methylpyrimidin-5-yl]ethanone

C13H17N5OS — CID 72933882

IUPAC1-[2-[3-(2-amino-1,3-thiazol-4-yl)propylamino]-4-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(NCCCc2csc(N)n2)nc1C
InChIInChI=1S/C13H17N5OS/c1-8-11(9(2)19)6-16-13(17-8)15-5-3-4-10-7-20-12(14)18-10/h6-7H,3-5H2,1-2H3,(H2,14,18)(H,15,16,17)
InChIKeyNCEUSJLCTQZEFE-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.07
Rot. Bonds6

About 1-[2-[3-(2-amino-1,3-thiazol-4-yl)propylamino]-4-methylpyrimidin-5-yl]ethanone

1-[2-[3-(2-amino-1,3-thiazol-4-yl)propylamino]-4-methylpyrimidin-5-yl]ethanone (PubChem CID 72933882) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-[2-[3-(2-amino-1,3-thiazol-4-yl)propylamino]-4-methylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[3-(2-amino-1,3-thiazol-4-yl)propylamino]-4-methylpyrimidin-5-yl]ethanone
PubChem CID72933882
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name1-[2-[3-(2-amino-1,3-thiazol-4-yl)propylamino]-4-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(NCCCc2csc(N)n2)nc1C
InChIInChI=1S/C13H17N5OS/c1-8-11(9(2)19)6-16-13(17-8)15-5-3-4-10-7-20-12(14)18-10/h6-7H,3-5H2,1-2H3,(H2,14,18)(H,15,16,17)
InChIKeyNCEUSJLCTQZEFE-UHFFFAOYSA-N
XLogP2.07
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2-amino-1,3-thiazol-4-yl)propylamino]-4-methylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-[3-(2-amino-1,3-thiazol-4-yl)propylamino]-4-methylpyrimidin-5-yl]ethanone (CID 72933882) is 1-[2-[3-(2-amino-1,3-thiazol-4-yl)propylamino]-4-methylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[3-(2-amino-1,3-thiazol-4-yl)propylamino]-4-methylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-[3-(2-amino-1,3-thiazol-4-yl)propylamino]-4-methylpyrimidin-5-yl]ethanone is CC(=O)c1cnc(NCCCc2csc(N)n2)nc1C.
What is the InChIKey of 1-[2-[3-(2-amino-1,3-thiazol-4-yl)propylamino]-4-methylpyrimidin-5-yl]ethanone?
The InChIKey is NCEUSJLCTQZEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-8-11(9(2)19)6-16-13(17-8)15-5-3-4-10-7-20-12(14)18-10/h6-7H,3-5H2,1-2H3,(H2,14,18)(H,15,16,17).
What are the key properties of 1-[2-[3-(2-amino-1,3-thiazol-4-yl)propylamino]-4-methylpyrimidin-5-yl]ethanone?
1-[2-[3-(2-amino-1,3-thiazol-4-yl)propylamino]-4-methylpyrimidin-5-yl]ethanone has a molecular weight of 291.38 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2-amino-1,3-thiazol-4-yl)propylamino]-4-methylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 72933882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).