4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile

C8H10N4OS — CID 135990090

IUPAC4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile
SMILESN#CCCCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C8H10N4OS/c9-3-1-2-4-14-8-11-6(10)5-7(13)12-8/h5H,1-2,4H2,(H3,10,11,12,13)
InChIKeyHMXBTVANCMQCLN-UHFFFAOYSA-N
MW210.26 g/mol
LogP0.75
Rot. Bonds4

About 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile

4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile (PubChem CID 135990090) has the molecular formula C8H10N4OS and a molecular weight of 210.26 g/mol. Its IUPAC name is 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile
PubChem CID135990090
Molecular FormulaC8H10N4OS
Molecular Weight210.26 g/mol
Exact Mass210.06
IUPAC Name4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile
SMILESN#CCCCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C8H10N4OS/c9-3-1-2-4-14-8-11-6(10)5-7(13)12-8/h5H,1-2,4H2,(H3,10,11,12,13)
InChIKeyHMXBTVANCMQCLN-UHFFFAOYSA-N
XLogP0.75
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile?
The IUPAC name of 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile (CID 135990090) is 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile.
What is the SMILES notation for 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile?
The canonical SMILES for 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile is N#CCCCSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile?
The InChIKey is HMXBTVANCMQCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4OS/c9-3-1-2-4-14-8-11-6(10)5-7(13)12-8/h5H,1-2,4H2,(H3,10,11,12,13).
What are the key properties of 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile?
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile has a molecular weight of 210.26 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile is sourced from PubChem (CID 135990090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).