4-ethyl-2-[(2R)-1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one

C20H25N3O4S — CID 135963661

IUPAC4-ethyl-2-[(2R)-1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c([C@H]2CCCN2C(=O)CCS(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C20H25N3O4S/c1-3-15-13-18(24)22-20(21-15)17-5-4-11-23(17)19(25)10-12-28(26,27)16-8-6-14(2)7-9-16/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,21,22,24)/t17-/m1/s1
InChIKeyCNEJQGXITQIFSN-QGZVFWFLSA-N
MW403.50 g/mol
LogP2.17
Rot. Bonds6

About 4-ethyl-2-[(2R)-1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one

4-ethyl-2-[(2R)-1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one (PubChem CID 135963661) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 4-ethyl-2-[(2R)-1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-[(2R)-1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one
PubChem CID135963661
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name4-ethyl-2-[(2R)-1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c([C@H]2CCCN2C(=O)CCS(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C20H25N3O4S/c1-3-15-13-18(24)22-20(21-15)17-5-4-11-23(17)19(25)10-12-28(26,27)16-8-6-14(2)7-9-16/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,21,22,24)/t17-/m1/s1
InChIKeyCNEJQGXITQIFSN-QGZVFWFLSA-N
XLogP2.17
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(2R)-1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-[(2R)-1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one (CID 135963661) is 4-ethyl-2-[(2R)-1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-[(2R)-1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-[(2R)-1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c([C@H]2CCCN2C(=O)CCS(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of 4-ethyl-2-[(2R)-1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one?
The InChIKey is CNEJQGXITQIFSN-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-3-15-13-18(24)22-20(21-15)17-5-4-11-23(17)19(25)10-12-28(26,27)16-8-6-14(2)7-9-16/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,21,22,24)/t17-/m1/s1.
What are the key properties of 4-ethyl-2-[(2R)-1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one?
4-ethyl-2-[(2R)-1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one has a molecular weight of 403.50 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(2R)-1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135963661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).