2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone

C24H31ClN4O2 — CID 124984699

IUPAC2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone
SMILESCc1nc([C@H]2CCCN(Cc3ccccc3Cl)C2)nc(C)c1CC(=O)N1CCOCC1
InChIInChI=1S/C24H31ClN4O2/c1-17-21(14-23(30)29-10-12-31-13-11-29)18(2)27-24(26-17)20-7-5-9-28(16-20)15-19-6-3-4-8-22(19)25/h3-4,6,8,20H,5,7,9-16H2,1-2H3/t20-/m0/s1
InChIKeyNMRLYZYYQMVEKO-FQEVSTJZSA-N
MW442.99 g/mol
LogP3.53
Rot. Bonds5

About 2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone

2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone (PubChem CID 124984699) has the molecular formula C24H31ClN4O2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone
PubChem CID124984699
Molecular FormulaC24H31ClN4O2
Molecular Weight442.99 g/mol
Exact Mass442.21
IUPAC Name2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone
SMILESCc1nc([C@H]2CCCN(Cc3ccccc3Cl)C2)nc(C)c1CC(=O)N1CCOCC1
InChIInChI=1S/C24H31ClN4O2/c1-17-21(14-23(30)29-10-12-31-13-11-29)18(2)27-24(26-17)20-7-5-9-28(16-20)15-19-6-3-4-8-22(19)25/h3-4,6,8,20H,5,7,9-16H2,1-2H3/t20-/m0/s1
InChIKeyNMRLYZYYQMVEKO-FQEVSTJZSA-N
XLogP3.53
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone
CID 124980298
2-[4,6-dimethyl-2-[1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]-1-piperidin-1-ylethanone
CID 110083249
1-[3-[4,6-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 110083265
2-[2-[(3S)-1-benzoylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-pyrrolidin-1-ylethanone
CID 125023466
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172900655
N-cyclohexyl-2-[2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 125021463
5-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 60565067
2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide
CID 124978021
2-(2-chlorophenyl)-1-(1,4-oxazepan-4-yl)ethanone
CID 134160663
(3R)-1-[(2-chlorophenyl)methyl]-3-methylpiperidine
CID 42550070
[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 93490177
[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
CID 92639531

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone (CID 124984699) is 2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone is Cc1nc([C@H]2CCCN(Cc3ccccc3Cl)C2)nc(C)c1CC(=O)N1CCOCC1.
What is the InChIKey of 2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone?
The InChIKey is NMRLYZYYQMVEKO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31ClN4O2/c1-17-21(14-23(30)29-10-12-31-13-11-29)18(2)27-24(26-17)20-7-5-9-28(16-20)15-19-6-3-4-8-22(19)25/h3-4,6,8,20H,5,7,9-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone?
2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone has a molecular weight of 442.99 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 124984699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).