(5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one

C22H26N4O2 — CID 45189466

IUPAC(5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one
SMILESCc1cccc(-c2cnc(C)nc2C2CCCN(C(=O)[C@@H]3CCC(=O)N3)C2)c1
InChIInChI=1S/C22H26N4O2/c1-14-5-3-6-16(11-14)18-12-23-15(2)24-21(18)17-7-4-10-26(13-17)22(28)19-8-9-20(27)25-19/h3,5-6,11-12,17,19H,4,7-10,13H2,1-2H3,(H,25,27)/t17?,19-/m0/s1
InChIKeySBWOVHJFSZLWBO-NNBQYGFHSA-N
MW378.48 g/mol
LogP2.75
Rot. Bonds3

About (5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one

(5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 45189466) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one
PubChem CID45189466
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one
SMILESCc1cccc(-c2cnc(C)nc2C2CCCN(C(=O)[C@@H]3CCC(=O)N3)C2)c1
InChIInChI=1S/C22H26N4O2/c1-14-5-3-6-16(11-14)18-12-23-15(2)24-21(18)17-7-4-10-26(13-17)22(28)19-8-9-20(27)25-19/h3,5-6,11-12,17,19H,4,7-10,13H2,1-2H3,(H,25,27)/t17?,19-/m0/s1
InChIKeySBWOVHJFSZLWBO-NNBQYGFHSA-N
XLogP2.75
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one (CID 45189466) is (5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one is Cc1cccc(-c2cnc(C)nc2C2CCCN(C(=O)[C@@H]3CCC(=O)N3)C2)c1.
What is the InChIKey of (5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is SBWOVHJFSZLWBO-NNBQYGFHSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-14-5-3-6-16(11-14)18-12-23-15(2)24-21(18)17-7-4-10-26(13-17)22(28)19-8-9-20(27)25-19/h3,5-6,11-12,17,19H,4,7-10,13H2,1-2H3,(H,25,27)/t17?,19-/m0/s1.
What are the key properties of (5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one?
(5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 378.48 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 45189466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).