3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one

C27H26BFN2O5 — CID 169262667

IUPAC3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
SMILESCc1c(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)c(=O)oc2cc(Oc3ncccn3)ccc12
InChIInChI=1S/C27H26BFN2O5/c1-16-19-11-10-18(33-25-30-12-7-13-31-25)15-22(19)34-24(32)20(16)14-17-8-6-9-21(23(17)29)28-35-26(2,3)27(4,5)36-28/h6-13,15H,14H2,1-5H3
InChIKeyXUVFXXZSISXJGS-UHFFFAOYSA-N
MW488.32 g/mol
LogP4.71
Rot. Bonds5

About 3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one

3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one (PubChem CID 169262667) has the molecular formula C27H26BFN2O5 and a molecular weight of 488.32 g/mol. Its IUPAC name is 3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one.

Molecular Properties

Compound Name3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
PubChem CID169262667
Molecular FormulaC27H26BFN2O5
Molecular Weight488.32 g/mol
Exact Mass488.19
IUPAC Name3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
SMILESCc1c(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)c(=O)oc2cc(Oc3ncccn3)ccc12
InChIInChI=1S/C27H26BFN2O5/c1-16-19-11-10-18(33-25-30-12-7-13-31-25)15-22(19)34-24(32)20(16)14-17-8-6-9-21(23(17)29)28-35-26(2,3)27(4,5)36-28/h6-13,15H,14H2,1-5H3
InChIKeyXUVFXXZSISXJGS-UHFFFAOYSA-N
XLogP4.71
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
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3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
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3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 59139132
3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
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3-[(3-amino-2-fluorophenyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 176746991
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 143749837
3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262665
N-[2-fluoro-3-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]phenyl]ethenesulfonamide
CID 169262664
3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 176746998
ethane;2-[3-[[2-fluoro-3-(sulfinamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-1,3-thiazole
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The IUPAC name of 3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one (CID 169262667) is 3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one.
What is the SMILES notation for 3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The canonical SMILES for 3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one is Cc1c(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)c(=O)oc2cc(Oc3ncccn3)ccc12.
What is the InChIKey of 3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The InChIKey is XUVFXXZSISXJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BFN2O5/c1-16-19-11-10-18(33-25-30-12-7-13-31-25)15-22(19)34-24(32)20(16)14-17-8-6-9-21(23(17)29)28-35-26(2,3)27(4,5)36-28/h6-13,15H,14H2,1-5H3.
What are the key properties of 3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one has a molecular weight of 488.32 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one is sourced from PubChem (CID 169262667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).