2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline

C16H17ClFN3 — CID 18613767

IUPAC2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCc1nc(Cl)nc(N2CCc3cc(F)ccc3C2C)c1C
InChIInChI=1S/C16H17ClFN3/c1-9-10(2)19-16(17)20-15(9)21-7-6-12-8-13(18)4-5-14(12)11(21)3/h4-5,8,11H,6-7H2,1-3H3
InChIKeyFLDPYAKRZQIMDS-UHFFFAOYSA-N
MW305.78 g/mol
LogP4.01
Rot. Bonds1

About 2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline

2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 18613767) has the molecular formula C16H17ClFN3 and a molecular weight of 305.78 g/mol. Its IUPAC name is 2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID18613767
Molecular FormulaC16H17ClFN3
Molecular Weight305.78 g/mol
Exact Mass305.11
IUPAC Name2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCc1nc(Cl)nc(N2CCc3cc(F)ccc3C2C)c1C
InChIInChI=1S/C16H17ClFN3/c1-9-10(2)19-16(17)20-15(9)21-7-6-12-8-13(18)4-5-14(12)11(21)3/h4-5,8,11H,6-7H2,1-3H3
InChIKeyFLDPYAKRZQIMDS-UHFFFAOYSA-N
XLogP4.01
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline (CID 18613767) is 2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline is Cc1nc(Cl)nc(N2CCc3cc(F)ccc3C2C)c1C.
What is the InChIKey of 2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is FLDPYAKRZQIMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3/c1-9-10(2)19-16(17)20-15(9)21-7-6-12-8-13(18)4-5-14(12)11(21)3/h4-5,8,11H,6-7H2,1-3H3.
What are the key properties of 2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline?
2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 305.78 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 18613767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).