5-chloro-2-methylsulfinyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine

C9H5ClF3N3OS — CID 163586838

IUPAC5-chloro-2-methylsulfinyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine
SMILESCS(=O)c1ncc2c(Cl)ncc(C(F)(F)F)c2n1
InChIInChI=1S/C9H5ClF3N3OS/c1-18(17)8-15-2-4-6(16-8)5(9(11,12)13)3-14-7(4)10/h2-3H,1H3
InChIKeyGMENUGJLLVNYFT-UHFFFAOYSA-N
MW295.67 g/mol
LogP2.43
Rot. Bonds1

About 5-chloro-2-methylsulfinyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine

5-chloro-2-methylsulfinyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine (PubChem CID 163586838) has the molecular formula C9H5ClF3N3OS and a molecular weight of 295.67 g/mol. Its IUPAC name is 5-chloro-2-methylsulfinyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-methylsulfinyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine
PubChem CID163586838
Molecular FormulaC9H5ClF3N3OS
Molecular Weight295.67 g/mol
Exact Mass294.98
IUPAC Name5-chloro-2-methylsulfinyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine
SMILESCS(=O)c1ncc2c(Cl)ncc(C(F)(F)F)c2n1
InChIInChI=1S/C9H5ClF3N3OS/c1-18(17)8-15-2-4-6(16-8)5(9(11,12)13)3-14-7(4)10/h2-3H,1H3
InChIKeyGMENUGJLLVNYFT-UHFFFAOYSA-N
XLogP2.43
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.67
LogP ≤ 52.43
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 5-chloro-2-methylsulfinyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine?
The IUPAC name of 5-chloro-2-methylsulfinyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine (CID 163586838) is 5-chloro-2-methylsulfinyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 5-chloro-2-methylsulfinyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine?
The canonical SMILES for 5-chloro-2-methylsulfinyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine is CS(=O)c1ncc2c(Cl)ncc(C(F)(F)F)c2n1.
What is the InChIKey of 5-chloro-2-methylsulfinyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine?
The InChIKey is GMENUGJLLVNYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N3OS/c1-18(17)8-15-2-4-6(16-8)5(9(11,12)13)3-14-7(4)10/h2-3H,1H3.
What are the key properties of 5-chloro-2-methylsulfinyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine?
5-chloro-2-methylsulfinyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine has a molecular weight of 295.67 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylsulfinyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 163586838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).