1-[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione

C25H25Cl2N3O4 — CID 57385745

IUPAC1-[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
SMILESO=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C25H25Cl2N3O4/c26-19-7-1-5-17(15-19)25(34,18-6-2-8-20(27)16-18)21-9-3-13-30(21)23(32)10-4-12-29-14-11-22(31)28-24(29)33/h1-2,5-8,11,14-16,21,34H,3-4,9-10,12-13H2,(H,28,31,33)/t21-/m0/s1
InChIKeyFLSXUPYFSAOAPO-NRFANRHFSA-N
MW502.40 g/mol
LogP3.55
Rot. Bonds7

About 1-[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione

1-[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione (PubChem CID 57385745) has the molecular formula C25H25Cl2N3O4 and a molecular weight of 502.40 g/mol. Its IUPAC name is 1-[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
PubChem CID57385745
Molecular FormulaC25H25Cl2N3O4
Molecular Weight502.40 g/mol
Exact Mass501.12
IUPAC Name1-[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
SMILESO=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C25H25Cl2N3O4/c26-19-7-1-5-17(15-19)25(34,18-6-2-8-20(27)16-18)21-9-3-13-30(21)23(32)10-4-12-29-14-11-22(31)28-24(29)33/h1-2,5-8,11,14-16,21,34H,3-4,9-10,12-13H2,(H,28,31,33)/t21-/m0/s1
InChIKeyFLSXUPYFSAOAPO-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione (CID 57385745) is 1-[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione is O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1cccc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of 1-[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?
The InChIKey is FLSXUPYFSAOAPO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4/c26-19-7-1-5-17(15-19)25(34,18-6-2-8-20(27)16-18)21-9-3-13-30(21)23(32)10-4-12-29-14-11-22(31)28-24(29)33/h1-2,5-8,11,14-16,21,34H,3-4,9-10,12-13H2,(H,28,31,33)/t21-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-[bis(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione?
1-[4-[(2S)-2-[bis(3-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(3-chlorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione is sourced from PubChem (CID 57385745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).