2-(6-amino-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one

C9H9N5OS — CID 80893151

IUPAC2-(6-amino-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1c(N)ncnc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C9H9N5OS/c1-5-7(10)12-4-13-8(5)16-9-11-3-2-6(15)14-9/h2-4H,1H3,(H2,10,12,13)(H,11,14,15)
InChIKeyXKKHQAXEWJFXKA-UHFFFAOYSA-N
MW235.27 g/mol
LogP0.60
Rot. Bonds2

About 2-(6-amino-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one

2-(6-amino-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 80893151) has the molecular formula C9H9N5OS and a molecular weight of 235.27 g/mol. Its IUPAC name is 2-(6-amino-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(6-amino-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
PubChem CID80893151
Molecular FormulaC9H9N5OS
Molecular Weight235.27 g/mol
Exact Mass235.05
IUPAC Name2-(6-amino-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1c(N)ncnc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C9H9N5OS/c1-5-7(10)12-4-13-8(5)16-9-11-3-2-6(15)14-9/h2-4H,1H3,(H2,10,12,13)(H,11,14,15)
InChIKeyXKKHQAXEWJFXKA-UHFFFAOYSA-N
XLogP0.60
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 79076415
2-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 80893235
2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 80893629
2-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 80893631
2-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 80893871
2-(6-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 115417278
4-amino-2-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 136280745
4-amino-2-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 136280763
4-amino-2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 136280766
4-amino-2-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 136288407
4-amino-2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 136293432
2-(Tert-butylamino)-4-(methylthio)pyrimidine-5-carboxamide
CID 70981360

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(6-amino-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one (CID 80893151) is 2-(6-amino-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(6-amino-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(6-amino-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one is Cc1c(N)ncnc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-(6-amino-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is XKKHQAXEWJFXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5OS/c1-5-7(10)12-4-13-8(5)16-9-11-3-2-6(15)14-9/h2-4H,1H3,(H2,10,12,13)(H,11,14,15).
What are the key properties of 2-(6-amino-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
2-(6-amino-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 235.27 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 80893151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).