5-(difluoromethyl)-8-iodo-2-methylsulfanylpyrido[4,3-d]pyrimidine

C9H6F2IN3S — CID 90038618

IUPAC5-(difluoromethyl)-8-iodo-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1ncc2c(C(F)F)ncc(I)c2n1
InChIInChI=1S/C9H6F2IN3S/c1-16-9-14-2-4-6(15-9)5(12)3-13-7(4)8(10)11/h2-3,8H,1H3
InChIKeyIAEITWKCECHJSC-UHFFFAOYSA-N
MW353.14 g/mol
LogP3.29
Rot. Bonds2

About 5-(difluoromethyl)-8-iodo-2-methylsulfanylpyrido[4,3-d]pyrimidine

5-(difluoromethyl)-8-iodo-2-methylsulfanylpyrido[4,3-d]pyrimidine (PubChem CID 90038618) has the molecular formula C9H6F2IN3S and a molecular weight of 353.14 g/mol. Its IUPAC name is 5-(difluoromethyl)-8-iodo-2-methylsulfanylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name5-(difluoromethyl)-8-iodo-2-methylsulfanylpyrido[4,3-d]pyrimidine
PubChem CID90038618
Molecular FormulaC9H6F2IN3S
Molecular Weight353.14 g/mol
Exact Mass352.93
IUPAC Name5-(difluoromethyl)-8-iodo-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1ncc2c(C(F)F)ncc(I)c2n1
InChIInChI=1S/C9H6F2IN3S/c1-16-9-14-2-4-6(15-9)5(12)3-13-7(4)8(10)11/h2-3,8H,1H3
InChIKeyIAEITWKCECHJSC-UHFFFAOYSA-N
XLogP3.29
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-8-iodo-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The IUPAC name of 5-(difluoromethyl)-8-iodo-2-methylsulfanylpyrido[4,3-d]pyrimidine (CID 90038618) is 5-(difluoromethyl)-8-iodo-2-methylsulfanylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 5-(difluoromethyl)-8-iodo-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 5-(difluoromethyl)-8-iodo-2-methylsulfanylpyrido[4,3-d]pyrimidine is CSc1ncc2c(C(F)F)ncc(I)c2n1.
What is the InChIKey of 5-(difluoromethyl)-8-iodo-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The InChIKey is IAEITWKCECHJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2IN3S/c1-16-9-14-2-4-6(15-9)5(12)3-13-7(4)8(10)11/h2-3,8H,1H3.
What are the key properties of 5-(difluoromethyl)-8-iodo-2-methylsulfanylpyrido[4,3-d]pyrimidine?
5-(difluoromethyl)-8-iodo-2-methylsulfanylpyrido[4,3-d]pyrimidine has a molecular weight of 353.14 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-8-iodo-2-methylsulfanylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 90038618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).