4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C19H13ClN4O3S2 — CID 168588672

IUPAC4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc([N+](=O)[O-])ccc2SCc2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H13ClN4O3S2/c1-28-19-22-17(15(9-21)18(25)23-19)14-8-13(24(26)27)6-7-16(14)29-10-11-2-4-12(20)5-3-11/h2-8H,10H2,1H3,(H,22,23,25)
InChIKeyZRMWEDVDHCSHIP-UHFFFAOYSA-N
MW444.93 g/mol
LogP4.88
Rot. Bonds6

About 4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588672) has the molecular formula C19H13ClN4O3S2 and a molecular weight of 444.93 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588672
Molecular FormulaC19H13ClN4O3S2
Molecular Weight444.93 g/mol
Exact Mass444.01
IUPAC Name4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc([N+](=O)[O-])ccc2SCc2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H13ClN4O3S2/c1-28-19-22-17(15(9-21)18(25)23-19)14-8-13(24(26)27)6-7-16(14)29-10-11-2-4-12(20)5-3-11/h2-8H,10H2,1H3,(H,22,23,25)
InChIKeyZRMWEDVDHCSHIP-UHFFFAOYSA-N
XLogP4.88
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588589
4-(3-chloro-5-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588177
2-methylsulfanyl-4-(5-nitro-2-piperidin-1-ylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588736
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135410602
4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 145023561
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride
CID 163326093
4-(2-bromo-5-fluoro-4-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588324
4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589223
4-[5-(4-methylphenyl)-2-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588948
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590315
4-(4-cyano-2,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589069
4-(2-chloro-4-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588741

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588672) is 4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cc([N+](=O)[O-])ccc2SCc2ccc(Cl)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is ZRMWEDVDHCSHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O3S2/c1-28-19-22-17(15(9-21)18(25)23-19)14-8-13(24(26)27)6-7-16(14)29-10-11-2-4-12(20)5-3-11/h2-8H,10H2,1H3,(H,22,23,25).
What are the key properties of 4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 444.93 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).