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

C15H13ClFN3S — CID 175760020

IUPACN-[2-(2-chloro-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1cc(F)cc2c(CCNc3ccncn3)c(Cl)sc12
InChIInChI=1S/C15H13ClFN3S/c1-9-6-10(17)7-12-11(15(16)21-14(9)12)2-5-19-13-3-4-18-8-20-13/h3-4,6-8H,2,5H2,1H3,(H,18,19,20)
InChIKeyFCRYMDPIBLHWRD-UHFFFAOYSA-N
MW321.81 g/mol
LogP4.45
Rot. Bonds4

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

N-[2-(2-chloro-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine (PubChem CID 175760020) has the molecular formula C15H13ClFN3S and a molecular weight of 321.81 g/mol. Its IUPAC name is N-[2-(2-chloro-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine
PubChem CID175760020
Molecular FormulaC15H13ClFN3S
Molecular Weight321.81 g/mol
Exact Mass321.05
IUPAC NameN-[2-(2-chloro-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1cc(F)cc2c(CCNc3ccncn3)c(Cl)sc12
InChIInChI=1S/C15H13ClFN3S/c1-9-6-10(17)7-12-11(15(16)21-14(9)12)2-5-19-13-3-4-18-8-20-13/h3-4,6-8H,2,5H2,1H3,(H,18,19,20)
InChIKeyFCRYMDPIBLHWRD-UHFFFAOYSA-N
XLogP4.45
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of N-[2-(2-chloro-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine (CID 175760020) is N-[2-(2-chloro-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(2-chloro-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for N-[2-(2-chloro-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine is Cc1cc(F)cc2c(CCNc3ccncn3)c(Cl)sc12.
What is the InChIKey of N-[2-(2-chloro-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine?
The InChIKey is FCRYMDPIBLHWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3S/c1-9-6-10(17)7-12-11(15(16)21-14(9)12)2-5-19-13-3-4-18-8-20-13/h3-4,6-8H,2,5H2,1H3,(H,18,19,20).
What are the key properties of N-[2-(2-chloro-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine?
N-[2-(2-chloro-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine has a molecular weight of 321.81 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 175760020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).