5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine

C17H12ClN3O2S — CID 1483982

IUPAC5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
SMILESO=[N+]([O-])c1ccc(CSc2ncc(-c3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C17H12ClN3O2S/c18-15-5-3-13(4-6-15)14-9-19-17(20-10-14)24-11-12-1-7-16(8-2-12)21(22)23/h1-10H,11H2
InChIKeyOVEMKTZMAYHPLH-UHFFFAOYSA-N
MW357.82 g/mol
LogP5.00
Rot. Bonds5

About 5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine

5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine (PubChem CID 1483982) has the molecular formula C17H12ClN3O2S and a molecular weight of 357.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
PubChem CID1483982
Molecular FormulaC17H12ClN3O2S
Molecular Weight357.82 g/mol
Exact Mass357.03
IUPAC Name5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
SMILESO=[N+]([O-])c1ccc(CSc2ncc(-c3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C17H12ClN3O2S/c18-15-5-3-13(4-6-15)14-9-19-17(20-10-14)24-11-12-1-7-16(8-2-12)21(22)23/h1-10H,11H2
InChIKeyOVEMKTZMAYHPLH-UHFFFAOYSA-N
XLogP5.00
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
CID 1123980
2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carbaldehyde
CID 114792329
1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene
CID 134930183
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 808887
CID 70381437
CID 70381437
2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9417645
6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
CID 1422924
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
1-chloro-4-nitrobenzene;ethane
CID 90737802
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
CID 114790123

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine (CID 1483982) is 5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine is O=[N+]([O-])c1ccc(CSc2ncc(-c3ccc(Cl)cc3)cn2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine?
The InChIKey is OVEMKTZMAYHPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2S/c18-15-5-3-13(4-6-15)14-9-19-17(20-10-14)24-11-12-1-7-16(8-2-12)21(22)23/h1-10H,11H2.
What are the key properties of 5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine?
5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine has a molecular weight of 357.82 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 1483982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).