2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxyethyl thiohypoiodite

C9H5Cl2FIN3OS — CID 164922529

IUPAC2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxyethyl thiohypoiodite
SMILESFc1c(Cl)ncc2c(OCCSI)nc(Cl)nc12
InChIInChI=1S/C9H5Cl2FIN3OS/c10-7-5(12)6-4(3-14-7)8(16-9(11)15-6)17-1-2-18-13/h3H,1-2H2
InChIKeyCSNOFTRDAWTZDD-UHFFFAOYSA-N
MW420.03 g/mol
LogP3.93
Rot. Bonds4

About 2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxyethyl thiohypoiodite

2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxyethyl thiohypoiodite (PubChem CID 164922529) has the molecular formula C9H5Cl2FIN3OS and a molecular weight of 420.03 g/mol. Its IUPAC name is 2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxyethyl thiohypoiodite.

Molecular Properties

Compound Name2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxyethyl thiohypoiodite
PubChem CID164922529
Molecular FormulaC9H5Cl2FIN3OS
Molecular Weight420.03 g/mol
Exact Mass418.86
IUPAC Name2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxyethyl thiohypoiodite
SMILESFc1c(Cl)ncc2c(OCCSI)nc(Cl)nc12
InChIInChI=1S/C9H5Cl2FIN3OS/c10-7-5(12)6-4(3-14-7)8(16-9(11)15-6)17-1-2-18-13/h3H,1-2H2
InChIKeyCSNOFTRDAWTZDD-UHFFFAOYSA-N
XLogP3.93
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.03
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(Benzyloxy)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine
CID 156117446
2,4,7-Trichloro-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine
CID 154644464
2,7-Dichloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-D]pyrimidine
CID 156117194
7-Chloro-8-fluoro-2-methyl-4-phenylmethoxypyrido[4,3-d]pyrimidine
CID 156645591
4-(2,2,2-Trifluoroethoxy)pyrido[4,3-d]pyrimidine
CID 156645676
7-chloro-8-fluoro-2-methoxy-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 164534410
7-Chloro-8-fluoro-2-methoxy-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine
CID 164534411
1-[1-[[7-chloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane
CID 164534423
1-[1-[[7-chloro-8-fluoro-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
CID 164534424
7-Chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine
CID 164535124
7-Chloro-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine
CID 164535488
Pyrido[4,3-d]pyrimidine, 2,7-dichloro-8-fluoro-4-[2-(trimethylsilyl)ethoxy]-
CID 164922803

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxyethyl thiohypoiodite?
The IUPAC name of 2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxyethyl thiohypoiodite (CID 164922529) is 2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxyethyl thiohypoiodite.
What is the SMILES notation for 2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxyethyl thiohypoiodite?
The canonical SMILES for 2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxyethyl thiohypoiodite is Fc1c(Cl)ncc2c(OCCSI)nc(Cl)nc12.
What is the InChIKey of 2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxyethyl thiohypoiodite?
The InChIKey is CSNOFTRDAWTZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2FIN3OS/c10-7-5(12)6-4(3-14-7)8(16-9(11)15-6)17-1-2-18-13/h3H,1-2H2.
What are the key properties of 2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxyethyl thiohypoiodite?
2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxyethyl thiohypoiodite has a molecular weight of 420.03 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)oxyethyl thiohypoiodite is sourced from PubChem (CID 164922529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).