2-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline

C14H13ClFN3 — CID 133422510

IUPAC2-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline
SMILESCc1nc(Cl)cc(N2CCc3cc(F)ccc3C2)n1
InChIInChI=1S/C14H13ClFN3/c1-9-17-13(15)7-14(18-9)19-5-4-10-6-12(16)3-2-11(10)8-19/h2-3,6-7H,4-5,8H2,1H3
InChIKeyMHOCYPLRQBYHCA-UHFFFAOYSA-N
MW277.73 g/mol
LogP3.14
Rot. Bonds1

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

2-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline (PubChem CID 133422510) has the molecular formula C14H13ClFN3 and a molecular weight of 277.73 g/mol. Its IUPAC name is 2-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline
PubChem CID133422510
Molecular FormulaC14H13ClFN3
Molecular Weight277.73 g/mol
Exact Mass277.08
IUPAC Name2-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline
SMILESCc1nc(Cl)cc(N2CCc3cc(F)ccc3C2)n1
InChIInChI=1S/C14H13ClFN3/c1-9-17-13(15)7-14(18-9)19-5-4-10-6-12(16)3-2-11(10)8-19/h2-3,6-7H,4-5,8H2,1H3
InChIKeyMHOCYPLRQBYHCA-UHFFFAOYSA-N
XLogP3.14
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline (CID 133422510) is 2-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline is Cc1nc(Cl)cc(N2CCc3cc(F)ccc3C2)n1.
What is the InChIKey of 2-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline?
The InChIKey is MHOCYPLRQBYHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3/c1-9-17-13(15)7-14(18-9)19-5-4-10-6-12(16)3-2-11(10)8-19/h2-3,6-7H,4-5,8H2,1H3.
What are the key properties of 2-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline?
2-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline has a molecular weight of 277.73 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133422510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).