4-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine

C12H11N3O2S — CID 3474733

IUPAC4-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
SMILESCc1ccnc(SCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H11N3O2S/c1-9-6-7-13-12(14-9)18-8-10-2-4-11(5-3-10)15(16)17/h2-7H,8H2,1H3
InChIKeyJVWSQCKKVSZJIJ-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.99
Rot. Bonds4

About 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine

4-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine (PubChem CID 3474733) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
PubChem CID3474733
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name4-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
SMILESCc1ccnc(SCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H11N3O2S/c1-9-6-7-13-12(14-9)18-8-10-2-4-11(5-3-10)15(16)17/h2-7H,8H2,1H3
InChIKeyJVWSQCKKVSZJIJ-UHFFFAOYSA-N
XLogP2.99
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.99
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-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine (CID 3474733) is 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine is Cc1ccnc(SCc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine?
The InChIKey is JVWSQCKKVSZJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-9-6-7-13-12(14-9)18-8-10-2-4-11(5-3-10)15(16)17/h2-7H,8H2,1H3.
What are the key properties of 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine?
4-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine has a molecular weight of 261.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 3474733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).