4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine

C7H7Cl2N3O2S — CID 22268924

IUPAC4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C7H7Cl2N3O2S/c1-2-3-15-7-10-5(8)4(12(13)14)6(9)11-7/h2-3H2,1H3
InChIKeyDDEDQHVHVPJFAC-UHFFFAOYSA-N
MW268.12 g/mol
LogP3.19
Rot. Bonds4

About 4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine

4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine (PubChem CID 22268924) has the molecular formula C7H7Cl2N3O2S and a molecular weight of 268.12 g/mol. Its IUPAC name is 4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine
PubChem CID22268924
Molecular FormulaC7H7Cl2N3O2S
Molecular Weight268.12 g/mol
Exact Mass266.96
IUPAC Name4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C7H7Cl2N3O2S/c1-2-3-15-7-10-5(8)4(12(13)14)6(9)11-7/h2-3H2,1H3
InChIKeyDDEDQHVHVPJFAC-UHFFFAOYSA-N
XLogP3.19
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 53.19
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 4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine?
The IUPAC name of 4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine (CID 22268924) is 4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine.
What is the SMILES notation for 4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine?
The canonical SMILES for 4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine is CCCSc1nc(Cl)c([N+](=O)[O-])c(Cl)n1.
What is the InChIKey of 4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine?
The InChIKey is DDEDQHVHVPJFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2N3O2S/c1-2-3-15-7-10-5(8)4(12(13)14)6(9)11-7/h2-3H2,1H3.
What are the key properties of 4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine?
4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine has a molecular weight of 268.12 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine is sourced from PubChem (CID 22268924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).