2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile

C16H14N4OS — CID 136924180

IUPAC2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile
SMILESCCCc1nc(SCc2cccc(C#N)c2)[nH]c(=O)c1C#N
InChIInChI=1S/C16H14N4OS/c1-2-4-14-13(9-18)15(21)20-16(19-14)22-10-12-6-3-5-11(7-12)8-17/h3,5-7H,2,4,10H2,1H3,(H,19,20,21)
InChIKeyYSQFVZIAKSWXCR-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.76
Rot. Bonds5

About 2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile

2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile (PubChem CID 136924180) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile
PubChem CID136924180
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile
SMILESCCCc1nc(SCc2cccc(C#N)c2)[nH]c(=O)c1C#N
InChIInChI=1S/C16H14N4OS/c1-2-4-14-13(9-18)15(21)20-16(19-14)22-10-12-6-3-5-11(7-12)8-17/h3,5-7H,2,4,10H2,1H3,(H,19,20,21)
InChIKeyYSQFVZIAKSWXCR-UHFFFAOYSA-N
XLogP2.76
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 147810042
3-[(6-bromo-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 17246572
3-propylbenzonitrile
CID 18415311
2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 40552199
2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162675089
2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135434170
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 42117282
3-[(3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile
CID 6929863
4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile
CID 43055689
2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135537593
2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135517764

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile (CID 136924180) is 2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile is CCCc1nc(SCc2cccc(C#N)c2)[nH]c(=O)c1C#N.
What is the InChIKey of 2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is YSQFVZIAKSWXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-2-4-14-13(9-18)15(21)20-16(19-14)22-10-12-6-3-5-11(7-12)8-17/h3,5-7H,2,4,10H2,1H3,(H,19,20,21).
What are the key properties of 2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile?
2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 310.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 136924180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).