1-[3-[(2R)-2-benzhydrylpyrrolidin-1-yl]sulfonylpropoxymethyl]pyrimidine-2,4-dione

C25H29N3O5S — CID 58218170

IUPAC1-[3-[(2R)-2-benzhydrylpyrrolidin-1-yl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESO=c1ccn(COCCCS(=O)(=O)N2CCC[C@@H]2C(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C25H29N3O5S/c29-23-14-16-27(25(30)26-23)19-33-17-8-18-34(31,32)28-15-7-13-22(28)24(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,14,16,22,24H,7-8,13,15,17-19H2,(H,26,29,30)/t22-/m1/s1
InChIKeyRQNSYIIWJGXBCH-JOCHJYFZSA-N
MW483.59 g/mol
LogP2.53
Rot. Bonds10

About 1-[3-[(2R)-2-benzhydrylpyrrolidin-1-yl]sulfonylpropoxymethyl]pyrimidine-2,4-dione

1-[3-[(2R)-2-benzhydrylpyrrolidin-1-yl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (PubChem CID 58218170) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 1-[3-[(2R)-2-benzhydrylpyrrolidin-1-yl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(2R)-2-benzhydrylpyrrolidin-1-yl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
PubChem CID58218170
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name1-[3-[(2R)-2-benzhydrylpyrrolidin-1-yl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESO=c1ccn(COCCCS(=O)(=O)N2CCC[C@@H]2C(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C25H29N3O5S/c29-23-14-16-27(25(30)26-23)19-33-17-8-18-34(31,32)28-15-7-13-22(28)24(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,14,16,22,24H,7-8,13,15,17-19H2,(H,26,29,30)/t22-/m1/s1
InChIKeyRQNSYIIWJGXBCH-JOCHJYFZSA-N
XLogP2.53
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-benzhydrylpyrrolidin-1-yl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(2R)-2-benzhydrylpyrrolidin-1-yl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (CID 58218170) is 1-[3-[(2R)-2-benzhydrylpyrrolidin-1-yl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(2R)-2-benzhydrylpyrrolidin-1-yl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(2R)-2-benzhydrylpyrrolidin-1-yl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is O=c1ccn(COCCCS(=O)(=O)N2CCC[C@@H]2C(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 1-[3-[(2R)-2-benzhydrylpyrrolidin-1-yl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The InChIKey is RQNSYIIWJGXBCH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N3O5S/c29-23-14-16-27(25(30)26-23)19-33-17-8-18-34(31,32)28-15-7-13-22(28)24(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,14,16,22,24H,7-8,13,15,17-19H2,(H,26,29,30)/t22-/m1/s1.
What are the key properties of 1-[3-[(2R)-2-benzhydrylpyrrolidin-1-yl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
1-[3-[(2R)-2-benzhydrylpyrrolidin-1-yl]sulfonylpropoxymethyl]pyrimidine-2,4-dione has a molecular weight of 483.59 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-benzhydrylpyrrolidin-1-yl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).