2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C17H17N5O3S — CID 168588736

IUPAC2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc([N+](=O)[O-])ccc2N2CCCCC2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H17N5O3S/c1-26-17-19-15(13(10-18)16(23)20-17)12-9-11(22(24)25)5-6-14(12)21-7-3-2-4-8-21/h5-6,9H,2-4,7-8H2,1H3,(H,19,20,23)
InChIKeyVRXTVSUGZMQDOM-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.93
Rot. Bonds4

About 2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588736) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588736
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc([N+](=O)[O-])ccc2N2CCCCC2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H17N5O3S/c1-26-17-19-15(13(10-18)16(23)20-17)12-9-11(22(24)25)5-6-14(12)21-7-3-2-4-8-21/h5-6,9H,2-4,7-8H2,1H3,(H,19,20,23)
InChIKeyVRXTVSUGZMQDOM-UHFFFAOYSA-N
XLogP2.93
TPSA115.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590192
4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588589
4-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588203
4-[4-(azepan-1-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588338
4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589223
4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588672
4-[5-(4-methylphenyl)-2-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588948
4-(3-chloro-5-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588177
4-(2-bromo-5-fluoro-4-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588324
[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-fluorophenyl]boronic acid
CID 168588366
4-(2,3-difluoro-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588663
2-methylsulfanyl-4-(2-nitro-5-phenoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588949

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588736) is 2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cc([N+](=O)[O-])ccc2N2CCCCC2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is VRXTVSUGZMQDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-26-17-19-15(13(10-18)16(23)20-17)12-9-11(22(24)25)5-6-14(12)21-7-3-2-4-8-21/h5-6,9H,2-4,7-8H2,1H3,(H,19,20,23).
What are the key properties of 2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 371.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).