2-(4-aminopyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one

C8H7N5OS — CID 116798194

IUPAC2-(4-aminopyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1ccnc(Sc2nccc(=O)[nH]2)n1
InChIInChI=1S/C8H7N5OS/c9-5-1-3-10-7(12-5)15-8-11-4-2-6(14)13-8/h1-4H,(H2,9,10,12)(H,11,13,14)
InChIKeyAKYQGEZYBVRMDF-UHFFFAOYSA-N
MW221.25 g/mol
LogP0.29
Rot. Bonds2

About 2-(4-aminopyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one

2-(4-aminopyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 116798194) has the molecular formula C8H7N5OS and a molecular weight of 221.25 g/mol. Its IUPAC name is 2-(4-aminopyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-aminopyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one
PubChem CID116798194
Molecular FormulaC8H7N5OS
Molecular Weight221.25 g/mol
Exact Mass221.04
IUPAC Name2-(4-aminopyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1ccnc(Sc2nccc(=O)[nH]2)n1
InChIInChI=1S/C8H7N5OS/c9-5-1-3-10-7(12-5)15-8-11-4-2-6(14)13-8/h1-4H,(H2,9,10,12)(H,11,13,14)
InChIKeyAKYQGEZYBVRMDF-UHFFFAOYSA-N
XLogP0.29
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-aminopyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one (CID 116798194) is 2-(4-aminopyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-aminopyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-aminopyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one is Nc1ccnc(Sc2nccc(=O)[nH]2)n1.
What is the InChIKey of 2-(4-aminopyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is AKYQGEZYBVRMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5OS/c9-5-1-3-10-7(12-5)15-8-11-4-2-6(14)13-8/h1-4H,(H2,9,10,12)(H,11,13,14).
What are the key properties of 2-(4-aminopyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one?
2-(4-aminopyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 221.25 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 116798194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).