2,7-dichloro-4-cyclopentylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine

C12H10Cl2FN3S — CID 169184551

IUPAC2,7-dichloro-4-cyclopentylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
SMILESFc1c(Cl)ncc2c(SC3CCCC3)nc(Cl)nc12
InChIInChI=1S/C12H10Cl2FN3S/c13-10-8(15)9-7(5-16-10)11(18-12(14)17-9)19-6-3-1-2-4-6/h5-6H,1-4H2
InChIKeyDTAIXEPQSLDFBK-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.51
Rot. Bonds2

About 2,7-dichloro-4-cyclopentylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine

2,7-dichloro-4-cyclopentylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 169184551) has the molecular formula C12H10Cl2FN3S and a molecular weight of 318.20 g/mol. Its IUPAC name is 2,7-dichloro-4-cyclopentylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2,7-dichloro-4-cyclopentylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
PubChem CID169184551
Molecular FormulaC12H10Cl2FN3S
Molecular Weight318.20 g/mol
Exact Mass317.00
IUPAC Name2,7-dichloro-4-cyclopentylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
SMILESFc1c(Cl)ncc2c(SC3CCCC3)nc(Cl)nc12
InChIInChI=1S/C12H10Cl2FN3S/c13-10-8(15)9-7(5-16-10)11(18-12(14)17-9)19-6-3-1-2-4-6/h5-6H,1-4H2
InChIKeyDTAIXEPQSLDFBK-UHFFFAOYSA-N
XLogP4.51
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.51
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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Related Compounds

2,4,7-Trichloro-8-fluoropyrido(4,3-d)pyrimidine
CID 154644243
5-Chloro-2-(methylsulfanyl)pyrido(4,3-d)pyrimidine
CID 71741586
4-[(6-Chloro-3-pyridinyl)methylsulfanyl]-6-fluoroquinazoline
CID 44428808
4-Cyclopentylsulfanyl-6-fluoropyrido[3,4-d]pyrimidine
CID 130257386
4-Chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidine
CID 135394745
4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidine
CID 154644012
4,7-Dichloro-8-fluoropyrido[4,3-D]pyrimidine
CID 154644084
7-Chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 154644309
4,7-Dichloro-8-fluoro-2-methyl-pyrido[4,3-d]pyrimidine
CID 154644407
7-Chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-amine
CID 155630287
5-Chloro-2-methylsulfinyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine
CID 163586838
5-Chloro-2-ethylsulfanyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine
CID 164011289

Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-4-cyclopentylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
The IUPAC name of 2,7-dichloro-4-cyclopentylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine (CID 169184551) is 2,7-dichloro-4-cyclopentylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2,7-dichloro-4-cyclopentylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
The canonical SMILES for 2,7-dichloro-4-cyclopentylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine is Fc1c(Cl)ncc2c(SC3CCCC3)nc(Cl)nc12.
What is the InChIKey of 2,7-dichloro-4-cyclopentylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
The InChIKey is DTAIXEPQSLDFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2FN3S/c13-10-8(15)9-7(5-16-10)11(18-12(14)17-9)19-6-3-1-2-4-6/h5-6H,1-4H2.
What are the key properties of 2,7-dichloro-4-cyclopentylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
2,7-dichloro-4-cyclopentylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 318.20 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-4-cyclopentylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 169184551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).