2-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline

C19H20FN3 — CID 82252663

IUPAC2-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESFc1cc(C2=NCCCN2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C19H20FN3/c20-17-12-15(19-21-9-3-10-22-19)6-7-18(17)23-11-8-14-4-1-2-5-16(14)13-23/h1-2,4-7,12H,3,8-11,13H2,(H,21,22)
InChIKeyAGKQNFGOAHMUJI-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.13
Rot. Bonds2

About 2-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline

2-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 82252663) has the molecular formula C19H20FN3 and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline
PubChem CID82252663
Molecular FormulaC19H20FN3
Molecular Weight309.39 g/mol
Exact Mass309.16
IUPAC Name2-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESFc1cc(C2=NCCCN2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C19H20FN3/c20-17-12-15(19-21-9-3-10-22-19)6-7-18(17)23-11-8-14-4-1-2-5-16(14)13-23/h1-2,4-7,12H,3,8-11,13H2,(H,21,22)
InChIKeyAGKQNFGOAHMUJI-UHFFFAOYSA-N
XLogP3.13
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline (CID 82252663) is 2-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline is Fc1cc(C2=NCCCN2)ccc1N1CCc2ccccc2C1.
What is the InChIKey of 2-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is AGKQNFGOAHMUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3/c20-17-12-15(19-21-9-3-10-22-19)6-7-18(17)23-11-8-14-4-1-2-5-16(14)13-23/h1-2,4-7,12H,3,8-11,13H2,(H,21,22).
What are the key properties of 2-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline?
2-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 309.39 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 82252663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).