5-[2-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethyl-4-methyl-1H-pyrimidin-6-one

C19H22ClN3O2 — CID 136835264

IUPAC5-[2-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1nc(C)c(CC(=O)N2CC[C@H](c3ccccc3Cl)C2)c(=O)[nH]1
InChIInChI=1S/C19H22ClN3O2/c1-3-17-21-12(2)15(19(25)22-17)10-18(24)23-9-8-13(11-23)14-6-4-5-7-16(14)20/h4-7,13H,3,8-11H2,1-2H3,(H,21,22,25)/t13-/m0/s1
InChIKeyCYLIYJOSFJKEJS-ZDUSSCGKSA-N
MW359.86 g/mol
LogP2.85
Rot. Bonds4

About 5-[2-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethyl-4-methyl-1H-pyrimidin-6-one

5-[2-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 136835264) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 5-[2-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethyl-4-methyl-1H-pyrimidin-6-one
PubChem CID136835264
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name5-[2-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1nc(C)c(CC(=O)N2CC[C@H](c3ccccc3Cl)C2)c(=O)[nH]1
InChIInChI=1S/C19H22ClN3O2/c1-3-17-21-12(2)15(19(25)22-17)10-18(24)23-9-8-13(11-23)14-6-4-5-7-16(14)20/h4-7,13H,3,8-11H2,1-2H3,(H,21,22,25)/t13-/m0/s1
InChIKeyCYLIYJOSFJKEJS-ZDUSSCGKSA-N
XLogP2.85
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethyl-4-methyl-1H-pyrimidin-6-one (CID 136835264) is 5-[2-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethyl-4-methyl-1H-pyrimidin-6-one is CCc1nc(C)c(CC(=O)N2CC[C@H](c3ccccc3Cl)C2)c(=O)[nH]1.
What is the InChIKey of 5-[2-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is CYLIYJOSFJKEJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-3-17-21-12(2)15(19(25)22-17)10-18(24)23-9-8-13(11-23)14-6-4-5-7-16(14)20/h4-7,13H,3,8-11H2,1-2H3,(H,21,22,25)/t13-/m0/s1.
What are the key properties of 5-[2-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethyl-4-methyl-1H-pyrimidin-6-one?
5-[2-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 359.86 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136835264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).