5-bromo-4,7-dichloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine

C9H5BrCl2FN3S — CID 169315270

IUPAC5-bromo-4,7-dichloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
SMILESCCSc1nc(Cl)c2c(Br)nc(Cl)c(F)c2n1
InChIInChI=1S/C9H5BrCl2FN3S/c1-2-17-9-14-5-3(7(11)16-9)6(10)15-8(12)4(5)13/h2H2,1H3
InChIKeyIEXGKFWPWFBRAW-UHFFFAOYSA-N
MW357.04 g/mol
LogP4.35
Rot. Bonds2

About 5-bromo-4,7-dichloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine

5-bromo-4,7-dichloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 169315270) has the molecular formula C9H5BrCl2FN3S and a molecular weight of 357.04 g/mol. Its IUPAC name is 5-bromo-4,7-dichloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name5-bromo-4,7-dichloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
PubChem CID169315270
Molecular FormulaC9H5BrCl2FN3S
Molecular Weight357.04 g/mol
Exact Mass354.87
IUPAC Name5-bromo-4,7-dichloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
SMILESCCSc1nc(Cl)c2c(Br)nc(Cl)c(F)c2n1
InChIInChI=1S/C9H5BrCl2FN3S/c1-2-17-9-14-5-3(7(11)16-9)6(10)15-8(12)4(5)13/h2H2,1H3
InChIKeyIEXGKFWPWFBRAW-UHFFFAOYSA-N
XLogP4.35
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.04
LogP ≤ 54.35
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

4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidine-5-carbonitrile
CID 166138852
(4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidin-5-yl)methanamine
CID 166138876
4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidin-5-amine
CID 166138911
4,5,7-Trichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidine
CID 168876777
5-Bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
CID 169255868
N-butyl-2,5,7-trichloro-N-(ethylsulfanylmethyl)-8-fluoropyrido[4,3-d]pyrimidin-4-amine
CID 169565309
2,4,7-Trichloro-8-fluoro-5-methylsulfanylpyrido[4,3-d]pyrimidine
CID 171064886
5-bromo-7-chloro-4-[(2S)-2-ethenylpiperidin-1-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
CID 172367088
2-[1-(5-Bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-2-yl]ethanamine
CID 172367268
4-[2-(2-Azidoethyl)piperidin-1-yl]-5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
CID 172367288
5,7-Dichloro-8-fluoro-4-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 172607427
(3S)-4-N-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-N-cyclopropyl-5-methylideneheptane-3,4-diamine
CID 174149368

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,7-dichloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
The IUPAC name of 5-bromo-4,7-dichloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine (CID 169315270) is 5-bromo-4,7-dichloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 5-bromo-4,7-dichloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
The canonical SMILES for 5-bromo-4,7-dichloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine is CCSc1nc(Cl)c2c(Br)nc(Cl)c(F)c2n1.
What is the InChIKey of 5-bromo-4,7-dichloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
The InChIKey is IEXGKFWPWFBRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrCl2FN3S/c1-2-17-9-14-5-3(7(11)16-9)6(10)15-8(12)4(5)13/h2H2,1H3.
What are the key properties of 5-bromo-4,7-dichloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine?
5-bromo-4,7-dichloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 357.04 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,7-dichloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 169315270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).