4-amino-2-(2-imidazol-1-ylethylsulfanyl)-1H-pyrimidin-6-one

C9H11N5OS — CID 135967603

IUPAC4-amino-2-(2-imidazol-1-ylethylsulfanyl)-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCCn2ccnc2)n1
InChIInChI=1S/C9H11N5OS/c10-7-5-8(15)13-9(12-7)16-4-3-14-2-1-11-6-14/h1-2,5-6H,3-4H2,(H3,10,12,13,15)
InChIKeyUJNUBECSLYYJBX-UHFFFAOYSA-N
MW237.29 g/mol
LogP0.34
Rot. Bonds4

About 4-amino-2-(2-imidazol-1-ylethylsulfanyl)-1H-pyrimidin-6-one

4-amino-2-(2-imidazol-1-ylethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135967603) has the molecular formula C9H11N5OS and a molecular weight of 237.29 g/mol. Its IUPAC name is 4-amino-2-(2-imidazol-1-ylethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-imidazol-1-ylethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135967603
Molecular FormulaC9H11N5OS
Molecular Weight237.29 g/mol
Exact Mass237.07
IUPAC Name4-amino-2-(2-imidazol-1-ylethylsulfanyl)-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCCn2ccnc2)n1
InChIInChI=1S/C9H11N5OS/c10-7-5-8(15)13-9(12-7)16-4-3-14-2-1-11-6-14/h1-2,5-6H,3-4H2,(H3,10,12,13,15)
InChIKeyUJNUBECSLYYJBX-UHFFFAOYSA-N
XLogP0.34
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-1-(3-imidazol-1-ylpropyl)pyrimidine-2,4-dione
CID 28994143
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one
CID 135965777
4-amino-2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135500710
4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547394
2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline
CID 79142713
4-amino-2-[3-(4-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547380
4-amino-2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136733822
4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136999058
6-amino-3-(3-imidazol-1-ylpropyl)-1H-benzimidazol-2-one
CID 110491439
4-amino-2-(piperidin-4-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135974734
5-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 136941689

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-imidazol-1-ylethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(2-imidazol-1-ylethylsulfanyl)-1H-pyrimidin-6-one (CID 135967603) is 4-amino-2-(2-imidazol-1-ylethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(2-imidazol-1-ylethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(2-imidazol-1-ylethylsulfanyl)-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCCn2ccnc2)n1.
What is the InChIKey of 4-amino-2-(2-imidazol-1-ylethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is UJNUBECSLYYJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5OS/c10-7-5-8(15)13-9(12-7)16-4-3-14-2-1-11-6-14/h1-2,5-6H,3-4H2,(H3,10,12,13,15).
What are the key properties of 4-amino-2-(2-imidazol-1-ylethylsulfanyl)-1H-pyrimidin-6-one?
4-amino-2-(2-imidazol-1-ylethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 237.29 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-imidazol-1-ylethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135967603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).