2-amino-6-[5-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one

C22H19BrFN3O3 — CID 58448830

IUPAC2-amino-6-[5-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)CC(C)(c2cc(CC(=O)c3cc4cc(Br)ccc4o3)ccc2F)N=C1N
InChIInChI=1S/C22H19BrFN3O3/c1-22(11-20(29)27(2)21(25)26-22)15-7-12(3-5-16(15)24)8-17(28)19-10-13-9-14(23)4-6-18(13)30-19/h3-7,9-10H,8,11H2,1-2H3,(H2,25,26)
InChIKeyPMNQDIIOODPGJW-UHFFFAOYSA-N
MW472.31 g/mol
LogP4.15
Rot. Bonds4

About 2-amino-6-[5-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one

2-amino-6-[5-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 58448830) has the molecular formula C22H19BrFN3O3 and a molecular weight of 472.31 g/mol. Its IUPAC name is 2-amino-6-[5-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[5-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID58448830
Molecular FormulaC22H19BrFN3O3
Molecular Weight472.31 g/mol
Exact Mass471.06
IUPAC Name2-amino-6-[5-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)CC(C)(c2cc(CC(=O)c3cc4cc(Br)ccc4o3)ccc2F)N=C1N
InChIInChI=1S/C22H19BrFN3O3/c1-22(11-20(29)27(2)21(25)26-22)15-7-12(3-5-16(15)24)8-17(28)19-10-13-9-14(23)4-6-18(13)30-19/h3-7,9-10H,8,11H2,1-2H3,(H2,25,26)
InChIKeyPMNQDIIOODPGJW-UHFFFAOYSA-N
XLogP4.15
TPSA88.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]benzamide
CID 10007208
2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-piperidin-1-ylpentyl)carbamimidoyl]benzamide
CID 10482858
2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-bromo-3-methyl-1-benzofuran-2-yl)ethanone
CID 58377022
2-amino-6-[2-fluoro-5-[2-(5-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448481
2-amino-6-[2-fluoro-5-[2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448518
2-amino-6-[2-fluoro-5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448542
2-amino-6-[5-[2-(5-bromofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448544
2-amino-6-[2-fluoro-5-[2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448550
2-amino-6-[5-[2-(5-chloro-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448626
2-amino-6-[5-[2-(1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448648
2-amino-6-[5-[2-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448716
2-amino-6-[5-[2-(5-chloro-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448794

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[5-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-6-[5-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 58448830) is 2-amino-6-[5-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[5-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[5-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)CC(C)(c2cc(CC(=O)c3cc4cc(Br)ccc4o3)ccc2F)N=C1N.
What is the InChIKey of 2-amino-6-[5-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is PMNQDIIOODPGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN3O3/c1-22(11-20(29)27(2)21(25)26-22)15-7-12(3-5-16(15)24)8-17(28)19-10-13-9-14(23)4-6-18(13)30-19/h3-7,9-10H,8,11H2,1-2H3,(H2,25,26).
What are the key properties of 2-amino-6-[5-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
2-amino-6-[5-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 472.31 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[5-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 58448830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).