2-methylsulfanyl-4-[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C16H12N6O4S — CID 168589210

IUPAC2-methylsulfanyl-4-[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(OCn3ccc([N+](=O)[O-])n3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H12N6O4S/c1-27-16-18-14(12(8-17)15(23)19-16)10-2-4-11(5-3-10)26-9-21-7-6-13(20-21)22(24)25/h2-7H,9H2,1H3,(H,18,19,23)
InChIKeyICCQQROSHBUDLU-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.17
Rot. Bonds6

About 2-methylsulfanyl-4-[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile

2-methylsulfanyl-4-[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589210) has the molecular formula C16H12N6O4S and a molecular weight of 384.38 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168589210
Molecular FormulaC16H12N6O4S
Molecular Weight384.38 g/mol
Exact Mass384.06
IUPAC Name2-methylsulfanyl-4-[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(OCn3ccc([N+](=O)[O-])n3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H12N6O4S/c1-27-16-18-14(12(8-17)15(23)19-16)10-2-4-11(5-3-10)26-9-21-7-6-13(20-21)22(24)25/h2-7H,9H2,1H3,(H,18,19,23)
InChIKeyICCQQROSHBUDLU-UHFFFAOYSA-N
XLogP2.17
TPSA139.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-[4-(3-methoxypropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590153
4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587919
4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589485
2-methylsulfanyl-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 168587605
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589206
4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590069
2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588233
2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587492
4-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590393
4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590424

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4-[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589210) is 2-methylsulfanyl-4-[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(OCn3ccc([N+](=O)[O-])n3)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-4-[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is ICCQQROSHBUDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O4S/c1-27-16-18-14(12(8-17)15(23)19-16)10-2-4-11(5-3-10)26-9-21-7-6-13(20-21)22(24)25/h2-7H,9H2,1H3,(H,18,19,23).
What are the key properties of 2-methylsulfanyl-4-[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
2-methylsulfanyl-4-[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 384.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).