1-[4-[(2S)-2-[bis(4-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione

C25H25Cl2N3O4 — CID 45108054

IUPAC1-[4-[(2S)-2-[bis(4-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
SMILESO=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H25Cl2N3O4/c26-19-9-5-17(6-10-19)25(34,18-7-11-20(27)12-8-18)21-3-1-15-30(21)23(32)4-2-14-29-16-13-22(31)28-24(29)33/h5-13,16,21,34H,1-4,14-15H2,(H,28,31,33)/t21-/m0/s1
InChIKeyLLGSNBHHUKRXAY-NRFANRHFSA-N
MW502.40 g/mol
LogP3.55
Rot. Bonds7

About 1-[4-[(2S)-2-[bis(4-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione

1-[4-[(2S)-2-[bis(4-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione (PubChem CID 45108054) has the molecular formula C25H25Cl2N3O4 and a molecular weight of 502.40 g/mol. Its IUPAC name is 1-[4-[(2S)-2-[bis(4-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[(2S)-2-[bis(4-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
PubChem CID45108054
Molecular FormulaC25H25Cl2N3O4
Molecular Weight502.40 g/mol
Exact Mass501.12
IUPAC Name1-[4-[(2S)-2-[bis(4-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
SMILESO=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H25Cl2N3O4/c26-19-9-5-17(6-10-19)25(34,18-7-11-20(27)12-8-18)21-3-1-15-30(21)23(32)4-2-14-29-16-13-22(31)28-24(29)33/h5-13,16,21,34H,1-4,14-15H2,(H,28,31,33)/t21-/m0/s1
InChIKeyLLGSNBHHUKRXAY-NRFANRHFSA-N
XLogP3.55
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
CID 45107976
1-[4-[(2S)-2-[bis(4-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
CID 45108053
1-[4-[(2S)-2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
CID 45108085
1-[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
CID 57385745
1-[3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 57386015
4-(2,4-dioxopyrimidin-1-yl)-N-(1-hydroxy-2-methyl-1,1-diphenylpropan-2-yl)butanamide
CID 44622389
1-[4-[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
CID 45108087
4-(2,4-dioxopyrimidin-1-yl)-N-(2-hydroxy-2,2-diphenylethyl)-N-methylbutanamide
CID 57385744
1-[4-[(2S)-2-[bis(4-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]-5-fluoropyrimidine-2,4-dione
CID 68330502
5-fluoro-1-[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
CID 140220232
N-[3-[3-(4-chlorophenyl)-3-hydroxypiperidin-1-yl]propyl]-2-oxopyrrolidine-1-carboxamide
CID 14441170
N-[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-4-(2,4-dioxopyrimidin-1-yl)butanamide
CID 44622465

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-[bis(4-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-[(2S)-2-[bis(4-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione (CID 45108054) is 1-[4-[(2S)-2-[bis(4-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[(2S)-2-[bis(4-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[(2S)-2-[bis(4-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione is O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-[(2S)-2-[bis(4-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?
The InChIKey is LLGSNBHHUKRXAY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4/c26-19-9-5-17(6-10-19)25(34,18-7-11-20(27)12-8-18)21-3-1-15-30(21)23(32)4-2-14-29-16-13-22(31)28-24(29)33/h5-13,16,21,34H,1-4,14-15H2,(H,28,31,33)/t21-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-[bis(4-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?
1-[4-[(2S)-2-[bis(4-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione has a molecular weight of 502.40 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-[bis(4-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione is sourced from PubChem (CID 45108054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).