6-chloro-N-[2-(7-chloro-5-fluoro-2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine

C15H12Cl2FN3S — CID 150715184

IUPAC6-chloro-N-[2-(7-chloro-5-fluoro-2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1sc2c(Cl)cc(F)cc2c1CCNc1cc(Cl)ncn1
InChIInChI=1S/C15H12Cl2FN3S/c1-8-10(2-3-19-14-6-13(17)20-7-21-14)11-4-9(18)5-12(16)15(11)22-8/h4-7H,2-3H2,1H3,(H,19,20,21)
InChIKeyJOSKGHZLECWBSD-UHFFFAOYSA-N
MW356.25 g/mol
LogP5.10
Rot. Bonds4

About 6-chloro-N-[2-(7-chloro-5-fluoro-2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine

6-chloro-N-[2-(7-chloro-5-fluoro-2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine (PubChem CID 150715184) has the molecular formula C15H12Cl2FN3S and a molecular weight of 356.25 g/mol. Its IUPAC name is 6-chloro-N-[2-(7-chloro-5-fluoro-2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[2-(7-chloro-5-fluoro-2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine
PubChem CID150715184
Molecular FormulaC15H12Cl2FN3S
Molecular Weight356.25 g/mol
Exact Mass355.01
IUPAC Name6-chloro-N-[2-(7-chloro-5-fluoro-2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1sc2c(Cl)cc(F)cc2c1CCNc1cc(Cl)ncn1
InChIInChI=1S/C15H12Cl2FN3S/c1-8-10(2-3-19-14-6-13(17)20-7-21-14)11-4-9(18)5-12(16)15(11)22-8/h4-7H,2-3H2,1H3,(H,19,20,21)
InChIKeyJOSKGHZLECWBSD-UHFFFAOYSA-N
XLogP5.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.25
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(7-chloro-5-fluoro-2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[2-(7-chloro-5-fluoro-2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine (CID 150715184) is 6-chloro-N-[2-(7-chloro-5-fluoro-2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[2-(7-chloro-5-fluoro-2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[2-(7-chloro-5-fluoro-2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine is Cc1sc2c(Cl)cc(F)cc2c1CCNc1cc(Cl)ncn1.
What is the InChIKey of 6-chloro-N-[2-(7-chloro-5-fluoro-2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine?
The InChIKey is JOSKGHZLECWBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FN3S/c1-8-10(2-3-19-14-6-13(17)20-7-21-14)11-4-9(18)5-12(16)15(11)22-8/h4-7H,2-3H2,1H3,(H,19,20,21).
What are the key properties of 6-chloro-N-[2-(7-chloro-5-fluoro-2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine?
6-chloro-N-[2-(7-chloro-5-fluoro-2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine has a molecular weight of 356.25 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(7-chloro-5-fluoro-2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 150715184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).