2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-formylbenzonitrile

C12H8N4O2S — CID 136695178

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-formylbenzonitrile
SMILESN#Cc1cc(C=O)ccc1Sc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C12H8N4O2S/c13-5-8-3-7(6-17)1-2-9(8)19-12-15-10(14)4-11(18)16-12/h1-4,6H,(H3,14,15,16,18)
InChIKeyCAHKMAGWZYEIMS-UHFFFAOYSA-N
MW272.29 g/mol
LogP1.19
Rot. Bonds3

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-formylbenzonitrile

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-formylbenzonitrile (PubChem CID 136695178) has the molecular formula C12H8N4O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-formylbenzonitrile.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-formylbenzonitrile
PubChem CID136695178
Molecular FormulaC12H8N4O2S
Molecular Weight272.29 g/mol
Exact Mass272.04
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-formylbenzonitrile
SMILESN#Cc1cc(C=O)ccc1Sc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C12H8N4O2S/c13-5-8-3-7(6-17)1-2-9(8)19-12-15-10(14)4-11(18)16-12/h1-4,6H,(H3,14,15,16,18)
InChIKeyCAHKMAGWZYEIMS-UHFFFAOYSA-N
XLogP1.19
TPSA112.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-formylbenzonitrile?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-formylbenzonitrile (CID 136695178) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-formylbenzonitrile.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-formylbenzonitrile?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-formylbenzonitrile is N#Cc1cc(C=O)ccc1Sc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-formylbenzonitrile?
The InChIKey is CAHKMAGWZYEIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2S/c13-5-8-3-7(6-17)1-2-9(8)19-12-15-10(14)4-11(18)16-12/h1-4,6H,(H3,14,15,16,18).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-formylbenzonitrile?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-formylbenzonitrile has a molecular weight of 272.29 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-formylbenzonitrile is sourced from PubChem (CID 136695178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).