2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-6-methylpyrimidin-4-one

C22H26BrN3O2 — CID 86702260

IUPAC2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-6-methylpyrimidin-4-one
SMILESCCc1c(C)nc(-c2ccc(Br)cc2)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c1=O
InChIInChI=1S/C22H26BrN3O2/c1-3-19-14(2)24-20(16-6-8-18(23)9-7-16)26(22(19)28)13-15-10-11-25(12-15)21(27)17-4-5-17/h6-9,15,17H,3-5,10-13H2,1-2H3/t15-/m1/s1
InChIKeyAOWZJRJXDSCBGJ-OAHLLOKOSA-N
MW444.37 g/mol
LogP3.80
Rot. Bonds5

About 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-6-methylpyrimidin-4-one

2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-6-methylpyrimidin-4-one (PubChem CID 86702260) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-6-methylpyrimidin-4-one
PubChem CID86702260
Molecular FormulaC22H26BrN3O2
Molecular Weight444.37 g/mol
Exact Mass443.12
IUPAC Name2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-6-methylpyrimidin-4-one
SMILESCCc1c(C)nc(-c2ccc(Br)cc2)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c1=O
InChIInChI=1S/C22H26BrN3O2/c1-3-19-14(2)24-20(16-6-8-18(23)9-7-16)26(22(19)28)13-15-10-11-25(12-15)21(27)17-4-5-17/h6-9,15,17H,3-5,10-13H2,1-2H3/t15-/m1/s1
InChIKeyAOWZJRJXDSCBGJ-OAHLLOKOSA-N
XLogP3.80
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-6-methylpyrimidin-4-one?
The IUPAC name of 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-6-methylpyrimidin-4-one (CID 86702260) is 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-6-methylpyrimidin-4-one.
What is the SMILES notation for 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-6-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-6-methylpyrimidin-4-one is CCc1c(C)nc(-c2ccc(Br)cc2)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c1=O.
What is the InChIKey of 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-6-methylpyrimidin-4-one?
The InChIKey is AOWZJRJXDSCBGJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26BrN3O2/c1-3-19-14(2)24-20(16-6-8-18(23)9-7-16)26(22(19)28)13-15-10-11-25(12-15)21(27)17-4-5-17/h6-9,15,17H,3-5,10-13H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-6-methylpyrimidin-4-one?
2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-6-methylpyrimidin-4-one has a molecular weight of 444.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-6-methylpyrimidin-4-one is sourced from PubChem (CID 86702260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).