5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline

C16H12ClN3 — CID 80947514

IUPAC5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline
SMILESClc1cc(-c2cccc3cnccc23)nc(C2CC2)n1
InChIInChI=1S/C16H12ClN3/c17-15-8-14(19-16(20-15)10-4-5-10)13-3-1-2-11-9-18-7-6-12(11)13/h1-3,6-10H,4-5H2
InChIKeyDAECHATUMXLNSK-UHFFFAOYSA-N
MW281.75 g/mol
LogP4.22
Rot. Bonds2

About 5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline

5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline (PubChem CID 80947514) has the molecular formula C16H12ClN3 and a molecular weight of 281.75 g/mol. Its IUPAC name is 5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline.

Molecular Properties

Compound Name5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline
PubChem CID80947514
Molecular FormulaC16H12ClN3
Molecular Weight281.75 g/mol
Exact Mass281.07
IUPAC Name5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline
SMILESClc1cc(-c2cccc3cnccc23)nc(C2CC2)n1
InChIInChI=1S/C16H12ClN3/c17-15-8-14(19-16(20-15)10-4-5-10)13-3-1-2-11-9-18-7-6-12(11)13/h1-3,6-10H,4-5H2
InChIKeyDAECHATUMXLNSK-UHFFFAOYSA-N
XLogP4.22
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline?
The IUPAC name of 5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline (CID 80947514) is 5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline.
What is the SMILES notation for 5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline?
The canonical SMILES for 5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline is Clc1cc(-c2cccc3cnccc23)nc(C2CC2)n1.
What is the InChIKey of 5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline?
The InChIKey is DAECHATUMXLNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3/c17-15-8-14(19-16(20-15)10-4-5-10)13-3-1-2-11-9-18-7-6-12(11)13/h1-3,6-10H,4-5H2.
What are the key properties of 5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline?
5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline has a molecular weight of 281.75 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline is sourced from PubChem (CID 80947514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).