4-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-1-pyrimidin-2-ylisoquinoline

C23H18FN3O — CID 155780251

IUPAC4-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-1-pyrimidin-2-ylisoquinoline
SMILESCOc1cc(C2CC2c2cnc(-c3ncccn3)c3ccccc23)ccc1F
InChIInChI=1S/C23H18FN3O/c1-28-21-11-14(7-8-20(21)24)17-12-18(17)19-13-27-22(23-25-9-4-10-26-23)16-6-3-2-5-15(16)19/h2-11,13,17-18H,12H2,1H3
InChIKeyXDUBQPYQAYLYGX-UHFFFAOYSA-N
MW371.42 g/mol
LogP5.11
Rot. Bonds4

About 4-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-1-pyrimidin-2-ylisoquinoline

4-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-1-pyrimidin-2-ylisoquinoline (PubChem CID 155780251) has the molecular formula C23H18FN3O and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-1-pyrimidin-2-ylisoquinoline.

Molecular Properties

Compound Name4-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-1-pyrimidin-2-ylisoquinoline
PubChem CID155780251
Molecular FormulaC23H18FN3O
Molecular Weight371.42 g/mol
Exact Mass371.14
IUPAC Name4-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-1-pyrimidin-2-ylisoquinoline
SMILESCOc1cc(C2CC2c2cnc(-c3ncccn3)c3ccccc23)ccc1F
InChIInChI=1S/C23H18FN3O/c1-28-21-11-14(7-8-20(21)24)17-12-18(17)19-13-27-22(23-25-9-4-10-26-23)16-6-3-2-5-15(16)19/h2-11,13,17-18H,12H2,1H3
InChIKeyXDUBQPYQAYLYGX-UHFFFAOYSA-N
XLogP5.11
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-propan-2-yl-2-pyrimidin-2-ylpyrimidine
CID 155779881
2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine
CID 155780225
2-chloro-5-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine
CID 167407844
2-chloro-5-[(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine
CID 155780149
5-[(1R,2S)-2-(4-fluoro-3,5-dimethoxyphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780118
5-[2-(4-fluoro-3-methoxy-5-methylphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780306
5-[(1R,2R)-2-(4-chloro-2-fluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155779965
trans-(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropan-1-amine
CID 138987328
5-[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155779838
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
trans-(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 138987329
5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-4-ylpyrimidine
CID 155779857

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-1-pyrimidin-2-ylisoquinoline?
The IUPAC name of 4-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-1-pyrimidin-2-ylisoquinoline (CID 155780251) is 4-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-1-pyrimidin-2-ylisoquinoline.
What is the SMILES notation for 4-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-1-pyrimidin-2-ylisoquinoline?
The canonical SMILES for 4-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-1-pyrimidin-2-ylisoquinoline is COc1cc(C2CC2c2cnc(-c3ncccn3)c3ccccc23)ccc1F.
What is the InChIKey of 4-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-1-pyrimidin-2-ylisoquinoline?
The InChIKey is XDUBQPYQAYLYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O/c1-28-21-11-14(7-8-20(21)24)17-12-18(17)19-13-27-22(23-25-9-4-10-26-23)16-6-3-2-5-15(16)19/h2-11,13,17-18H,12H2,1H3.
What are the key properties of 4-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-1-pyrimidin-2-ylisoquinoline?
4-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-1-pyrimidin-2-ylisoquinoline has a molecular weight of 371.42 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-1-pyrimidin-2-ylisoquinoline is sourced from PubChem (CID 155780251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).