4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C20H13N3OS — CID 168587836

IUPAC4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2c3ccccc3cc3ccccc23)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H13N3OS/c1-25-20-22-18(16(11-21)19(24)23-20)17-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)17/h2-10H,1H3,(H,22,23,24)
InChIKeyZTGABTXILSRCHA-UHFFFAOYSA-N
MW343.41 g/mol
LogP4.34
Rot. Bonds2

About 4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168587836) has the molecular formula C20H13N3OS and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168587836
Molecular FormulaC20H13N3OS
Molecular Weight343.41 g/mol
Exact Mass343.08
IUPAC Name4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2c3ccccc3cc3ccccc23)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H13N3OS/c1-25-20-22-18(16(11-21)19(24)23-20)17-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)17/h2-10H,1H3,(H,22,23,24)
InChIKeyZTGABTXILSRCHA-UHFFFAOYSA-N
XLogP4.34
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168587836) is 4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2c3ccccc3cc3ccccc23)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is ZTGABTXILSRCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3OS/c1-25-20-22-18(16(11-21)19(24)23-20)17-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)17/h2-10H,1H3,(H,22,23,24).
What are the key properties of 4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 343.41 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168587836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).