6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline

C21H20ClF2N3O — CID 141127847

IUPAC6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESFc1ccc(COC2=NCN(Cc3ccc4c(c3)CCNC4)C=C2Cl)c(F)c1
InChIInChI=1S/C21H20ClF2N3O/c22-19-11-27(10-14-1-2-16-9-25-6-5-15(16)7-14)13-26-21(19)28-12-17-3-4-18(23)8-20(17)24/h1-4,7-8,11,25H,5-6,9-10,12-13H2
InChIKeyWGVVNNNSICUAKZ-UHFFFAOYSA-N
MW403.86 g/mol
LogP4.08
Rot. Bonds4

About 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline

6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 141127847) has the molecular formula C21H20ClF2N3O and a molecular weight of 403.86 g/mol. Its IUPAC name is 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID141127847
Molecular FormulaC21H20ClF2N3O
Molecular Weight403.86 g/mol
Exact Mass403.13
IUPAC Name6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESFc1ccc(COC2=NCN(Cc3ccc4c(c3)CCNC4)C=C2Cl)c(F)c1
InChIInChI=1S/C21H20ClF2N3O/c22-19-11-27(10-14-1-2-16-9-25-6-5-15(16)7-14)13-26-21(19)28-12-17-3-4-18(23)8-20(17)24/h1-4,7-8,11,25H,5-6,9-10,12-13H2
InChIKeyWGVVNNNSICUAKZ-UHFFFAOYSA-N
XLogP4.08
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridine
CID 175910489
6-[(2-fluorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 115104179
5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-N,2-dimethylpyrimidin-4-amine
CID 141127833
1-[5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2H-pyridin-1-yl]methyl]indol-1-yl]ethanone
CID 91545456
3-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridine
CID 176551263
5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2H-pyrimidine
CID 141127771
2,4-difluoro-1-[(4-fluorophenoxy)methyl]benzene
CID 64765828
N-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)ethanamine
CID 143985819
4-[3-[(2,4-difluorophenyl)methoxy]pyrazol-1-yl]piperidine
CID 164914817
3-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089120
7-[(2-chloro-6-fluorophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 178142063
5-[[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-N,N-dimethyl-2,3-dihydroindole-1-carboxamide
CID 22050412

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline (CID 141127847) is 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline is Fc1ccc(COC2=NCN(Cc3ccc4c(c3)CCNC4)C=C2Cl)c(F)c1.
What is the InChIKey of 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is WGVVNNNSICUAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O/c22-19-11-27(10-14-1-2-16-9-25-6-5-15(16)7-14)13-26-21(19)28-12-17-3-4-18(23)8-20(17)24/h1-4,7-8,11,25H,5-6,9-10,12-13H2.
What are the key properties of 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 403.86 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 141127847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).