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

C23H21BrFN3O3 — CID 58448716

IUPAC2-amino-6-[5-[2-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCc1c(C(=O)Cc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)oc2ccc(Br)cc12
InChIInChI=1S/C23H21BrFN3O3/c1-12-15-10-14(24)5-7-19(15)31-21(12)18(29)9-13-4-6-17(25)16(8-13)23(2)11-20(30)28(3)22(26)27-23/h4-8,10H,9,11H2,1-3H3,(H2,26,27)
InChIKeyUHNBMKDOODKGBH-UHFFFAOYSA-N
MW486.34 g/mol
LogP4.46
Rot. Bonds4

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

2-amino-6-[5-[2-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 58448716) has the molecular formula C23H21BrFN3O3 and a molecular weight of 486.34 g/mol. Its IUPAC name is 2-amino-6-[5-[2-(5-bromo-3-methyl-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-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID58448716
Molecular FormulaC23H21BrFN3O3
Molecular Weight486.34 g/mol
Exact Mass485.08
IUPAC Name2-amino-6-[5-[2-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCc1c(C(=O)Cc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)oc2ccc(Br)cc12
InChIInChI=1S/C23H21BrFN3O3/c1-12-15-10-14(24)5-7-19(15)31-21(12)18(29)9-13-4-6-17(25)16(8-13)23(2)11-20(30)28(3)22(26)27-23/h4-8,10H,9,11H2,1-3H3,(H2,26,27)
InChIKeyUHNBMKDOODKGBH-UHFFFAOYSA-N
XLogP4.46
TPSA88.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.34
LogP ≤ 54.46
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-chloro-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448794
2-amino-6-[5-[2-(3,5-dimethyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448803

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[5-[2-(5-bromo-3-methyl-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-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 58448716) is 2-amino-6-[5-[2-(5-bromo-3-methyl-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-3-methyl-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-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one is Cc1c(C(=O)Cc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)oc2ccc(Br)cc12.
What is the InChIKey of 2-amino-6-[5-[2-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is UHNBMKDOODKGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN3O3/c1-12-15-10-14(24)5-7-19(15)31-21(12)18(29)9-13-4-6-17(25)16(8-13)23(2)11-20(30)28(3)22(26)27-23/h4-8,10H,9,11H2,1-3H3,(H2,26,27).
What are the key properties of 2-amino-6-[5-[2-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
2-amino-6-[5-[2-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 486.34 g/mol, XLogP of 4.46, 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-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 58448716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).