1-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione

C25H27N3O3 — CID 57386014

IUPAC1-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
SMILESO=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27N3O3/c29-22-15-18-27(25(31)26-22)16-8-14-23(30)28-17-7-13-21(28)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,15,18,21,24H,7-8,13-14,16-17H2,(H,26,29,31)/t21-/m0/s1
InChIKeyBTLMGTCUERCKHI-NRFANRHFSA-N
MW417.51 g/mol
LogP3.14
Rot. Bonds7

About 1-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione

1-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione (PubChem CID 57386014) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
PubChem CID57386014
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name1-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
SMILESO=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27N3O3/c29-22-15-18-27(25(31)26-22)16-8-14-23(30)28-17-7-13-21(28)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,15,18,21,24H,7-8,13-14,16-17H2,(H,26,29,31)/t21-/m0/s1
InChIKeyBTLMGTCUERCKHI-NRFANRHFSA-N
XLogP3.14
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione (CID 57386014) is 1-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione is O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?
The InChIKey is BTLMGTCUERCKHI-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-22-15-18-27(25(31)26-22)16-8-14-23(30)28-17-7-13-21(28)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,15,18,21,24H,7-8,13-14,16-17H2,(H,26,29,31)/t21-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?
1-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione has a molecular weight of 417.51 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione is sourced from PubChem (CID 57386014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).