2-(4-bromo-2-fluorophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,6-dimethylpyrimidin-4-one

C21H23BrFN3O2 — CID 86702259

IUPAC2-(4-bromo-2-fluorophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1nc(-c2ccc(Br)cc2F)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c(=O)c1C
InChIInChI=1S/C21H23BrFN3O2/c1-12-13(2)24-19(17-6-5-16(22)9-18(17)23)26(20(12)27)11-14-7-8-25(10-14)21(28)15-3-4-15/h5-6,9,14-15H,3-4,7-8,10-11H2,1-2H3/t14-/m1/s1
InChIKeyZJCYCZGDLHRUCZ-CQSZACIVSA-N
MW448.34 g/mol
LogP3.69
Rot. Bonds4

About 2-(4-bromo-2-fluorophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,6-dimethylpyrimidin-4-one

2-(4-bromo-2-fluorophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 86702259) has the molecular formula C21H23BrFN3O2 and a molecular weight of 448.34 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,6-dimethylpyrimidin-4-one
PubChem CID86702259
Molecular FormulaC21H23BrFN3O2
Molecular Weight448.34 g/mol
Exact Mass447.10
IUPAC Name2-(4-bromo-2-fluorophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1nc(-c2ccc(Br)cc2F)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c(=O)c1C
InChIInChI=1S/C21H23BrFN3O2/c1-12-13(2)24-19(17-6-5-16(22)9-18(17)23)26(20(12)27)11-14-7-8-25(10-14)21(28)15-3-4-15/h5-6,9,14-15H,3-4,7-8,10-11H2,1-2H3/t14-/m1/s1
InChIKeyZJCYCZGDLHRUCZ-CQSZACIVSA-N
XLogP3.69
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,6-dimethylpyrimidin-4-one (CID 86702259) is 2-(4-bromo-2-fluorophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,6-dimethylpyrimidin-4-one is Cc1nc(-c2ccc(Br)cc2F)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c(=O)c1C.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is ZJCYCZGDLHRUCZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23BrFN3O2/c1-12-13(2)24-19(17-6-5-16(22)9-18(17)23)26(20(12)27)11-14-7-8-25(10-14)21(28)15-3-4-15/h5-6,9,14-15H,3-4,7-8,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,6-dimethylpyrimidin-4-one?
2-(4-bromo-2-fluorophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 448.34 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 86702259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).