4-(2-chloro-5-fluoropyrimidin-4-yl)isoquinoline

C13H7ClFN3 — CID 79080109

IUPAC4-(2-chloro-5-fluoropyrimidin-4-yl)isoquinoline
SMILESFc1cnc(Cl)nc1-c1cncc2ccccc12
InChIInChI=1S/C13H7ClFN3/c14-13-17-7-11(15)12(18-13)10-6-16-5-8-3-1-2-4-9(8)10/h1-7H
InChIKeyXAYTYRPLZOMQTA-UHFFFAOYSA-N
MW259.67 g/mol
LogP3.48
Rot. Bonds1

About 4-(2-chloro-5-fluoropyrimidin-4-yl)isoquinoline

4-(2-chloro-5-fluoropyrimidin-4-yl)isoquinoline (PubChem CID 79080109) has the molecular formula C13H7ClFN3 and a molecular weight of 259.67 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoropyrimidin-4-yl)isoquinoline.

Molecular Properties

Compound Name4-(2-chloro-5-fluoropyrimidin-4-yl)isoquinoline
PubChem CID79080109
Molecular FormulaC13H7ClFN3
Molecular Weight259.67 g/mol
Exact Mass259.03
IUPAC Name4-(2-chloro-5-fluoropyrimidin-4-yl)isoquinoline
SMILESFc1cnc(Cl)nc1-c1cncc2ccccc12
InChIInChI=1S/C13H7ClFN3/c14-13-17-7-11(15)12(18-13)10-6-16-5-8-3-1-2-4-9(8)10/h1-7H
InChIKeyXAYTYRPLZOMQTA-UHFFFAOYSA-N
XLogP3.48
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.67
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluoropyrimidin-4-yl)isoquinoline?
The IUPAC name of 4-(2-chloro-5-fluoropyrimidin-4-yl)isoquinoline (CID 79080109) is 4-(2-chloro-5-fluoropyrimidin-4-yl)isoquinoline.
What is the SMILES notation for 4-(2-chloro-5-fluoropyrimidin-4-yl)isoquinoline?
The canonical SMILES for 4-(2-chloro-5-fluoropyrimidin-4-yl)isoquinoline is Fc1cnc(Cl)nc1-c1cncc2ccccc12.
What is the InChIKey of 4-(2-chloro-5-fluoropyrimidin-4-yl)isoquinoline?
The InChIKey is XAYTYRPLZOMQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFN3/c14-13-17-7-11(15)12(18-13)10-6-16-5-8-3-1-2-4-9(8)10/h1-7H.
What are the key properties of 4-(2-chloro-5-fluoropyrimidin-4-yl)isoquinoline?
4-(2-chloro-5-fluoropyrimidin-4-yl)isoquinoline has a molecular weight of 259.67 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluoropyrimidin-4-yl)isoquinoline is sourced from PubChem (CID 79080109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).