N-(3-chloro-4-fluorophenyl)-6-ethenylsulfinylpyrido[3,4-d]pyrimidin-4-amine

C15H10ClFN4OS — CID 18176129

IUPACN-(3-chloro-4-fluorophenyl)-6-ethenylsulfinylpyrido[3,4-d]pyrimidin-4-amine
SMILESC=CS(=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C15H10ClFN4OS/c1-2-23(22)14-6-10-13(7-18-14)19-8-20-15(10)21-9-3-4-12(17)11(16)5-9/h2-8H,1H2,(H,19,20,21)
InChIKeyVAUOMKBHVGCMKI-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.81
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-6-ethenylsulfinylpyrido[3,4-d]pyrimidin-4-amine

N-(3-chloro-4-fluorophenyl)-6-ethenylsulfinylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 18176129) has the molecular formula C15H10ClFN4OS and a molecular weight of 348.79 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-ethenylsulfinylpyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-ethenylsulfinylpyrido[3,4-d]pyrimidin-4-amine
PubChem CID18176129
Molecular FormulaC15H10ClFN4OS
Molecular Weight348.79 g/mol
Exact Mass348.02
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-ethenylsulfinylpyrido[3,4-d]pyrimidin-4-amine
SMILESC=CS(=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C15H10ClFN4OS/c1-2-23(22)14-6-10-13(7-18-14)19-8-20-15(10)21-9-3-4-12(17)11(16)5-9/h2-8H,1H2,(H,19,20,21)
InChIKeyVAUOMKBHVGCMKI-UHFFFAOYSA-N
XLogP3.81
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-ethenylsulfinylpyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-ethenylsulfinylpyrido[3,4-d]pyrimidin-4-amine (CID 18176129) is N-(3-chloro-4-fluorophenyl)-6-ethenylsulfinylpyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-ethenylsulfinylpyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-ethenylsulfinylpyrido[3,4-d]pyrimidin-4-amine is C=CS(=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-ethenylsulfinylpyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is VAUOMKBHVGCMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN4OS/c1-2-23(22)14-6-10-13(7-18-14)19-8-20-15(10)21-9-3-4-12(17)11(16)5-9/h2-8H,1H2,(H,19,20,21).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-ethenylsulfinylpyrido[3,4-d]pyrimidin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-ethenylsulfinylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 348.79 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-ethenylsulfinylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 18176129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).