6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine

C14H8BrCl2N3S — CID 169075113

IUPAC6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine
SMILESCSc1ncc2cc(-c3ccc(Br)cc3Cl)c(Cl)nc2n1
InChIInChI=1S/C14H8BrCl2N3S/c1-21-14-18-6-7-4-10(12(17)19-13(7)20-14)9-3-2-8(15)5-11(9)16/h2-6H,1H3
InChIKeyHTWXVOCRDXTCNG-UHFFFAOYSA-N
MW401.12 g/mol
LogP5.48
Rot. Bonds2

About 6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine

6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine (PubChem CID 169075113) has the molecular formula C14H8BrCl2N3S and a molecular weight of 401.12 g/mol. Its IUPAC name is 6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine
PubChem CID169075113
Molecular FormulaC14H8BrCl2N3S
Molecular Weight401.12 g/mol
Exact Mass398.90
IUPAC Name6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine
SMILESCSc1ncc2cc(-c3ccc(Br)cc3Cl)c(Cl)nc2n1
InChIInChI=1S/C14H8BrCl2N3S/c1-21-14-18-6-7-4-10(12(17)19-13(7)20-14)9-3-2-8(15)5-11(9)16/h2-6H,1H3
InChIKeyHTWXVOCRDXTCNG-UHFFFAOYSA-N
XLogP5.48
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.12
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine?
The IUPAC name of 6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine (CID 169075113) is 6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine.
What is the SMILES notation for 6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine?
The canonical SMILES for 6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine is CSc1ncc2cc(-c3ccc(Br)cc3Cl)c(Cl)nc2n1.
What is the InChIKey of 6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine?
The InChIKey is HTWXVOCRDXTCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl2N3S/c1-21-14-18-6-7-4-10(12(17)19-13(7)20-14)9-3-2-8(15)5-11(9)16/h2-6H,1H3.
What are the key properties of 6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine?
6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine has a molecular weight of 401.12 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine is sourced from PubChem (CID 169075113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).