N-(3,4-dichloro-2-fluorophenyl)-7-methyl-6-methylsulfonylpyrido[3,2-d]pyrimidin-4-amine

C15H11Cl2FN4O2S — CID 156505157

IUPACN-(3,4-dichloro-2-fluorophenyl)-7-methyl-6-methylsulfonylpyrido[3,2-d]pyrimidin-4-amine
SMILESCc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2nc1S(C)(=O)=O
InChIInChI=1S/C15H11Cl2FN4O2S/c1-7-5-10-13(22-15(7)25(2,23)24)14(20-6-19-10)21-9-4-3-8(16)11(17)12(9)18/h3-6H,1-2H3,(H,19,20,21)
InChIKeyJSZLTAVHFKZUSH-UHFFFAOYSA-N
MW401.25 g/mol
LogP3.93
Rot. Bonds3

About N-(3,4-dichloro-2-fluorophenyl)-7-methyl-6-methylsulfonylpyrido[3,2-d]pyrimidin-4-amine

N-(3,4-dichloro-2-fluorophenyl)-7-methyl-6-methylsulfonylpyrido[3,2-d]pyrimidin-4-amine (PubChem CID 156505157) has the molecular formula C15H11Cl2FN4O2S and a molecular weight of 401.25 g/mol. Its IUPAC name is N-(3,4-dichloro-2-fluorophenyl)-7-methyl-6-methylsulfonylpyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,4-dichloro-2-fluorophenyl)-7-methyl-6-methylsulfonylpyrido[3,2-d]pyrimidin-4-amine
PubChem CID156505157
Molecular FormulaC15H11Cl2FN4O2S
Molecular Weight401.25 g/mol
Exact Mass400.00
IUPAC NameN-(3,4-dichloro-2-fluorophenyl)-7-methyl-6-methylsulfonylpyrido[3,2-d]pyrimidin-4-amine
SMILESCc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2nc1S(C)(=O)=O
InChIInChI=1S/C15H11Cl2FN4O2S/c1-7-5-10-13(22-15(7)25(2,23)24)14(20-6-19-10)21-9-4-3-8(16)11(17)12(9)18/h3-6H,1-2H3,(H,19,20,21)
InChIKeyJSZLTAVHFKZUSH-UHFFFAOYSA-N
XLogP3.93
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichloro-2-fluorophenyl)-7-methyl-6-methylsulfonylpyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3,4-dichloro-2-fluorophenyl)-7-methyl-6-methylsulfonylpyrido[3,2-d]pyrimidin-4-amine (CID 156505157) is N-(3,4-dichloro-2-fluorophenyl)-7-methyl-6-methylsulfonylpyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3,4-dichloro-2-fluorophenyl)-7-methyl-6-methylsulfonylpyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3,4-dichloro-2-fluorophenyl)-7-methyl-6-methylsulfonylpyrido[3,2-d]pyrimidin-4-amine is Cc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2nc1S(C)(=O)=O.
What is the InChIKey of N-(3,4-dichloro-2-fluorophenyl)-7-methyl-6-methylsulfonylpyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is JSZLTAVHFKZUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN4O2S/c1-7-5-10-13(22-15(7)25(2,23)24)14(20-6-19-10)21-9-4-3-8(16)11(17)12(9)18/h3-6H,1-2H3,(H,19,20,21).
What are the key properties of N-(3,4-dichloro-2-fluorophenyl)-7-methyl-6-methylsulfonylpyrido[3,2-d]pyrimidin-4-amine?
N-(3,4-dichloro-2-fluorophenyl)-7-methyl-6-methylsulfonylpyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 401.25 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichloro-2-fluorophenyl)-7-methyl-6-methylsulfonylpyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 156505157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).