2-chloro-4-(4-fluorophenyl)sulfanyl-6-methyl-5-nitropyrimidine

C11H7ClFN3O2S — CID 114044406

IUPAC2-chloro-4-(4-fluorophenyl)sulfanyl-6-methyl-5-nitropyrimidine
SMILESCc1nc(Cl)nc(Sc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H7ClFN3O2S/c1-6-9(16(17)18)10(15-11(12)14-6)19-8-4-2-7(13)3-5-8/h2-5H,1H3
InChIKeyWRBVGKXDYCQVSS-UHFFFAOYSA-N
MW299.71 g/mol
LogP3.64
Rot. Bonds3

About 2-chloro-4-(4-fluorophenyl)sulfanyl-6-methyl-5-nitropyrimidine

2-chloro-4-(4-fluorophenyl)sulfanyl-6-methyl-5-nitropyrimidine (PubChem CID 114044406) has the molecular formula C11H7ClFN3O2S and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-chloro-4-(4-fluorophenyl)sulfanyl-6-methyl-5-nitropyrimidine.

Molecular Properties

Compound Name2-chloro-4-(4-fluorophenyl)sulfanyl-6-methyl-5-nitropyrimidine
PubChem CID114044406
Molecular FormulaC11H7ClFN3O2S
Molecular Weight299.71 g/mol
Exact Mass298.99
IUPAC Name2-chloro-4-(4-fluorophenyl)sulfanyl-6-methyl-5-nitropyrimidine
SMILESCc1nc(Cl)nc(Sc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H7ClFN3O2S/c1-6-9(16(17)18)10(15-11(12)14-6)19-8-4-2-7(13)3-5-8/h2-5H,1H3
InChIKeyWRBVGKXDYCQVSS-UHFFFAOYSA-N
XLogP3.64
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-fluorophenyl)sulfanyl-6-methyl-5-nitropyrimidine?
The IUPAC name of 2-chloro-4-(4-fluorophenyl)sulfanyl-6-methyl-5-nitropyrimidine (CID 114044406) is 2-chloro-4-(4-fluorophenyl)sulfanyl-6-methyl-5-nitropyrimidine.
What is the SMILES notation for 2-chloro-4-(4-fluorophenyl)sulfanyl-6-methyl-5-nitropyrimidine?
The canonical SMILES for 2-chloro-4-(4-fluorophenyl)sulfanyl-6-methyl-5-nitropyrimidine is Cc1nc(Cl)nc(Sc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-(4-fluorophenyl)sulfanyl-6-methyl-5-nitropyrimidine?
The InChIKey is WRBVGKXDYCQVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN3O2S/c1-6-9(16(17)18)10(15-11(12)14-6)19-8-4-2-7(13)3-5-8/h2-5H,1H3.
What are the key properties of 2-chloro-4-(4-fluorophenyl)sulfanyl-6-methyl-5-nitropyrimidine?
2-chloro-4-(4-fluorophenyl)sulfanyl-6-methyl-5-nitropyrimidine has a molecular weight of 299.71 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-fluorophenyl)sulfanyl-6-methyl-5-nitropyrimidine is sourced from PubChem (CID 114044406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).