4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline

C16H13Cl2N3 — CID 104504513

IUPAC4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline
SMILESCC(C)c1c(Cl)nc(-c2cncc3ccccc23)nc1Cl
InChIInChI=1S/C16H13Cl2N3/c1-9(2)13-14(17)20-16(21-15(13)18)12-8-19-7-10-5-3-4-6-11(10)12/h3-9H,1-2H3
InChIKeyHPCFXYHLERRPHM-UHFFFAOYSA-N
MW318.21 g/mol
LogP5.12
Rot. Bonds2

About 4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline

4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline (PubChem CID 104504513) has the molecular formula C16H13Cl2N3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline.

Molecular Properties

Compound Name4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline
PubChem CID104504513
Molecular FormulaC16H13Cl2N3
Molecular Weight318.21 g/mol
Exact Mass317.05
IUPAC Name4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline
SMILESCC(C)c1c(Cl)nc(-c2cncc3ccccc23)nc1Cl
InChIInChI=1S/C16H13Cl2N3/c1-9(2)13-14(17)20-16(21-15(13)18)12-8-19-7-10-5-3-4-6-11(10)12/h3-9H,1-2H3
InChIKeyHPCFXYHLERRPHM-UHFFFAOYSA-N
XLogP5.12
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.21
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-bromo-4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline
CID 104504524
4-chloro-2-isoquinolin-4-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470837
4,6-dichloro-5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pyrimidine
CID 63612354
5-bromo-2-isoquinolin-4-yl-6-methylpyrimidin-4-amine
CID 104504891
4-chloro-5-iodo-2-naphthalen-1-yl-6-propan-2-ylpyrimidine
CID 66292009
5-bromo-4-chloro-2-naphthalen-1-yl-6-propan-2-ylpyrimidine
CID 66293425
4,6-dichloro-2-(2,4-dichlorophenyl)-5-propan-2-ylpyrimidine
CID 63612507
4,6-dichloro-2-(4-methylphenyl)-5-propan-2-ylpyrimidine
CID 55247364
1-(2-isoquinolin-4-yl-1,3-thiazol-4-yl)ethanamine
CID 104504761
(1R)-1-isoquinolin-4-ylethanol
CID 102064621
4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline
CID 18689912
4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]isoquinoline
CID 106768905

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline?
The IUPAC name of 4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline (CID 104504513) is 4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline.
What is the SMILES notation for 4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline?
The canonical SMILES for 4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline is CC(C)c1c(Cl)nc(-c2cncc3ccccc23)nc1Cl.
What is the InChIKey of 4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline?
The InChIKey is HPCFXYHLERRPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3/c1-9(2)13-14(17)20-16(21-15(13)18)12-8-19-7-10-5-3-4-6-11(10)12/h3-9H,1-2H3.
What are the key properties of 4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline?
4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline has a molecular weight of 318.21 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline is sourced from PubChem (CID 104504513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).