2-(4-bromophenyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-1H-pyrimidin-6-one;ethane

C24H20BrFN2O4 — CID 143067226

IUPAC2-(4-bromophenyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-1H-pyrimidin-6-one;ethane
SMILESCC.O=C(c1ccc(Cc2ccc(F)cc2)o1)c1nc(-c2ccc(Br)cc2)[nH]c(=O)c1O
InChIInChI=1S/C22H14BrFN2O4.C2H6/c23-14-5-3-13(4-6-14)21-25-18(20(28)22(29)26-21)19(27)17-10-9-16(30-17)11-12-1-7-15(24)8-2-12;1-2/h1-10,28H,11H2,(H,25,26,29);1-2H3
InChIKeyYGWOQWIHGSQOFY-UHFFFAOYSA-N
MW499.34 g/mol
LogP5.49
Rot. Bonds5

About 2-(4-bromophenyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-1H-pyrimidin-6-one;ethane

2-(4-bromophenyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-1H-pyrimidin-6-one;ethane (PubChem CID 143067226) has the molecular formula C24H20BrFN2O4 and a molecular weight of 499.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-1H-pyrimidin-6-one;ethane.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-1H-pyrimidin-6-one;ethane
PubChem CID143067226
Molecular FormulaC24H20BrFN2O4
Molecular Weight499.34 g/mol
Exact Mass498.06
IUPAC Name2-(4-bromophenyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-1H-pyrimidin-6-one;ethane
SMILESCC.O=C(c1ccc(Cc2ccc(F)cc2)o1)c1nc(-c2ccc(Br)cc2)[nH]c(=O)c1O
InChIInChI=1S/C22H14BrFN2O4.C2H6/c23-14-5-3-13(4-6-14)21-25-18(20(28)22(29)26-21)19(27)17-10-9-16(30-17)11-12-1-7-15(24)8-2-12;1-2/h1-10,28H,11H2,(H,25,26,29);1-2H3
InChIKeyYGWOQWIHGSQOFY-UHFFFAOYSA-N
XLogP5.49
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.34
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-2-(4-bromophenyl)-4-methyl-1H-pyrimidin-6-one
CID 137195237
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 135602033
3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 22937595
3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-1-(1-hydroxypropan-2-yl)-2H-pyrrol-5-one
CID 66789283
2-(4-bromophenyl)-4-hydroxy-5-phenyl-1H-pyrimidin-6-one
CID 10807290
2-(3-bromo-4-methylphenyl)-5-hydroxy-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 137314858
1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-(methylamino)propan-1-one
CID 141277071
methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate
CID 135425165
2-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-methyl-3-phenylmethoxypyran-4-one
CID 142666049
methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-carboxylate
CID 136882814
methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
CID 22209624
6-benzyl-5-hydroxy-2-phenyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 54698093

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-1H-pyrimidin-6-one;ethane?
The IUPAC name of 2-(4-bromophenyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-1H-pyrimidin-6-one;ethane (CID 143067226) is 2-(4-bromophenyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-1H-pyrimidin-6-one;ethane.
What is the SMILES notation for 2-(4-bromophenyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-1H-pyrimidin-6-one;ethane?
The canonical SMILES for 2-(4-bromophenyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-1H-pyrimidin-6-one;ethane is CC.O=C(c1ccc(Cc2ccc(F)cc2)o1)c1nc(-c2ccc(Br)cc2)[nH]c(=O)c1O.
What is the InChIKey of 2-(4-bromophenyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-1H-pyrimidin-6-one;ethane?
The InChIKey is YGWOQWIHGSQOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrFN2O4.C2H6/c23-14-5-3-13(4-6-14)21-25-18(20(28)22(29)26-21)19(27)17-10-9-16(30-17)11-12-1-7-15(24)8-2-12;1-2/h1-10,28H,11H2,(H,25,26,29);1-2H3.
What are the key properties of 2-(4-bromophenyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-1H-pyrimidin-6-one;ethane?
2-(4-bromophenyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-1H-pyrimidin-6-one;ethane has a molecular weight of 499.34 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-hydroxy-1H-pyrimidin-6-one;ethane is sourced from PubChem (CID 143067226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).