2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline

C17H20ClN3O — CID 133450591

IUPAC2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCCc1nc(Cl)c(C)c(N2CCc3c(cccc3OC)C2)n1
InChIInChI=1S/C17H20ClN3O/c1-4-15-19-16(18)11(2)17(20-15)21-9-8-13-12(10-21)6-5-7-14(13)22-3/h5-7H,4,8-10H2,1-3H3
InChIKeyOWQRUZQUBBOHGF-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.57
Rot. Bonds3

About 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline

2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 133450591) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline
PubChem CID133450591
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCCc1nc(Cl)c(C)c(N2CCc3c(cccc3OC)C2)n1
InChIInChI=1S/C17H20ClN3O/c1-4-15-19-16(18)11(2)17(20-15)21-9-8-13-12(10-21)6-5-7-14(13)22-3/h5-7H,4,8-10H2,1-3H3
InChIKeyOWQRUZQUBBOHGF-UHFFFAOYSA-N
XLogP3.57
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline (CID 133450591) is 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline is CCc1nc(Cl)c(C)c(N2CCc3c(cccc3OC)C2)n1.
What is the InChIKey of 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is OWQRUZQUBBOHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-4-15-19-16(18)11(2)17(20-15)21-9-8-13-12(10-21)6-5-7-14(13)22-3/h5-7H,4,8-10H2,1-3H3.
What are the key properties of 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline?
2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 317.82 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133450591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).