1-(4-chloro-6-ethyl-5-methylpyrimidin-2-yl)isoquinoline

C16H14ClN3 — CID 63948621

IUPAC1-(4-chloro-6-ethyl-5-methylpyrimidin-2-yl)isoquinoline
SMILESCCc1nc(-c2nccc3ccccc23)nc(Cl)c1C
InChIInChI=1S/C16H14ClN3/c1-3-13-10(2)15(17)20-16(19-13)14-12-7-5-4-6-11(12)8-9-18-14/h4-9H,3H2,1-2H3
InChIKeyISGXZWXKHYEPDB-UHFFFAOYSA-N
MW283.76 g/mol
LogP4.22
Rot. Bonds2

About 1-(4-chloro-6-ethyl-5-methylpyrimidin-2-yl)isoquinoline

1-(4-chloro-6-ethyl-5-methylpyrimidin-2-yl)isoquinoline (PubChem CID 63948621) has the molecular formula C16H14ClN3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 1-(4-chloro-6-ethyl-5-methylpyrimidin-2-yl)isoquinoline.

Molecular Properties

Compound Name1-(4-chloro-6-ethyl-5-methylpyrimidin-2-yl)isoquinoline
PubChem CID63948621
Molecular FormulaC16H14ClN3
Molecular Weight283.76 g/mol
Exact Mass283.09
IUPAC Name1-(4-chloro-6-ethyl-5-methylpyrimidin-2-yl)isoquinoline
SMILESCCc1nc(-c2nccc3ccccc23)nc(Cl)c1C
InChIInChI=1S/C16H14ClN3/c1-3-13-10(2)15(17)20-16(19-13)14-12-7-5-4-6-11(12)8-9-18-14/h4-9H,3H2,1-2H3
InChIKeyISGXZWXKHYEPDB-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 ≤ 500283.76
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-ethyl-5-methylpyrimidin-2-yl)isoquinoline?
The IUPAC name of 1-(4-chloro-6-ethyl-5-methylpyrimidin-2-yl)isoquinoline (CID 63948621) is 1-(4-chloro-6-ethyl-5-methylpyrimidin-2-yl)isoquinoline.
What is the SMILES notation for 1-(4-chloro-6-ethyl-5-methylpyrimidin-2-yl)isoquinoline?
The canonical SMILES for 1-(4-chloro-6-ethyl-5-methylpyrimidin-2-yl)isoquinoline is CCc1nc(-c2nccc3ccccc23)nc(Cl)c1C.
What is the InChIKey of 1-(4-chloro-6-ethyl-5-methylpyrimidin-2-yl)isoquinoline?
The InChIKey is ISGXZWXKHYEPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3/c1-3-13-10(2)15(17)20-16(19-13)14-12-7-5-4-6-11(12)8-9-18-14/h4-9H,3H2,1-2H3.
What are the key properties of 1-(4-chloro-6-ethyl-5-methylpyrimidin-2-yl)isoquinoline?
1-(4-chloro-6-ethyl-5-methylpyrimidin-2-yl)isoquinoline has a molecular weight of 283.76 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 1-(4-chloro-6-ethyl-5-methylpyrimidin-2-yl)isoquinoline is sourced from PubChem (CID 63948621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).