4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine

C13H12ClN3O2S — CID 63731231

IUPAC4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine
SMILESCC(C)c1c(Cl)ncnc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN3O2S/c1-8(2)11-12(14)15-7-16-13(11)20-10-6-4-3-5-9(10)17(18)19/h3-8H,1-2H3
InChIKeyUYRZZQPVZCKOQC-UHFFFAOYSA-N
MW309.78 g/mol
LogP4.31
Rot. Bonds4

About 4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine

4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine (PubChem CID 63731231) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is 4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine
PubChem CID63731231
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine
SMILESCC(C)c1c(Cl)ncnc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN3O2S/c1-8(2)11-12(14)15-7-16-13(11)20-10-6-4-3-5-9(10)17(18)19/h3-8H,1-2H3
InChIKeyUYRZZQPVZCKOQC-UHFFFAOYSA-N
XLogP4.31
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 54.31
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 4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine?
The IUPAC name of 4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine (CID 63731231) is 4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine.
What is the SMILES notation for 4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine?
The canonical SMILES for 4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine is CC(C)c1c(Cl)ncnc1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine?
The InChIKey is UYRZZQPVZCKOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-8(2)11-12(14)15-7-16-13(11)20-10-6-4-3-5-9(10)17(18)19/h3-8H,1-2H3.
What are the key properties of 4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine?
4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine has a molecular weight of 309.78 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine is sourced from PubChem (CID 63731231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).