4-cyclopentylsulfanyl-6-fluoropyrido[3,4-d]pyrimidine

C12H12FN3S — CID 130257386

IUPAC4-cyclopentylsulfanyl-6-fluoropyrido[3,4-d]pyrimidine
SMILESFc1cc2c(SC3CCCC3)ncnc2cn1
InChIInChI=1S/C12H12FN3S/c13-11-5-9-10(6-14-11)15-7-16-12(9)17-8-3-1-2-4-8/h5-8H,1-4H2
InChIKeyDXUVVLKYVSADCX-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.20
Rot. Bonds2

About 4-cyclopentylsulfanyl-6-fluoropyrido[3,4-d]pyrimidine

4-cyclopentylsulfanyl-6-fluoropyrido[3,4-d]pyrimidine (PubChem CID 130257386) has the molecular formula C12H12FN3S and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-cyclopentylsulfanyl-6-fluoropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-cyclopentylsulfanyl-6-fluoropyrido[3,4-d]pyrimidine
PubChem CID130257386
Molecular FormulaC12H12FN3S
Molecular Weight249.31 g/mol
Exact Mass249.07
IUPAC Name4-cyclopentylsulfanyl-6-fluoropyrido[3,4-d]pyrimidine
SMILESFc1cc2c(SC3CCCC3)ncnc2cn1
InChIInChI=1S/C12H12FN3S/c13-11-5-9-10(6-14-11)15-7-16-12(9)17-8-3-1-2-4-8/h5-8H,1-4H2
InChIKeyDXUVVLKYVSADCX-UHFFFAOYSA-N
XLogP3.20
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.20
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 4-cyclopentylsulfanyl-6-fluoropyrido[3,4-d]pyrimidine?
The IUPAC name of 4-cyclopentylsulfanyl-6-fluoropyrido[3,4-d]pyrimidine (CID 130257386) is 4-cyclopentylsulfanyl-6-fluoropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-cyclopentylsulfanyl-6-fluoropyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-cyclopentylsulfanyl-6-fluoropyrido[3,4-d]pyrimidine is Fc1cc2c(SC3CCCC3)ncnc2cn1.
What is the InChIKey of 4-cyclopentylsulfanyl-6-fluoropyrido[3,4-d]pyrimidine?
The InChIKey is DXUVVLKYVSADCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3S/c13-11-5-9-10(6-14-11)15-7-16-12(9)17-8-3-1-2-4-8/h5-8H,1-4H2.
What are the key properties of 4-cyclopentylsulfanyl-6-fluoropyrido[3,4-d]pyrimidine?
4-cyclopentylsulfanyl-6-fluoropyrido[3,4-d]pyrimidine has a molecular weight of 249.31 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylsulfanyl-6-fluoropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 130257386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).