(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]morpholine

C22H29ClN4O — CID 168678985

IUPAC(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]morpholine
SMILESCc1ccnc(N2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C22H29ClN4O/c1-16-7-10-24-22(25-16)26-11-8-20(9-12-26)27-14-17(2)28-15-21(27)13-18-3-5-19(23)6-4-18/h3-7,10,17,20-21H,8-9,11-15H2,1-2H3/t17-,21-/m0/s1
InChIKeyWRQYMEBAPDUVHP-UWJYYQICSA-N
MW400.95 g/mol
LogP3.74
Rot. Bonds4

About (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]morpholine

(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]morpholine (PubChem CID 168678985) has the molecular formula C22H29ClN4O and a molecular weight of 400.95 g/mol. Its IUPAC name is (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]morpholine.

Molecular Properties

Compound Name(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]morpholine
PubChem CID168678985
Molecular FormulaC22H29ClN4O
Molecular Weight400.95 g/mol
Exact Mass400.20
IUPAC Name(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]morpholine
SMILESCc1ccnc(N2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C22H29ClN4O/c1-16-7-10-24-22(25-16)26-11-8-20(9-12-26)27-14-17(2)28-15-21(27)13-18-3-5-19(23)6-4-18/h3-7,10,17,20-21H,8-9,11-15H2,1-2H3/t17-,21-/m0/s1
InChIKeyWRQYMEBAPDUVHP-UWJYYQICSA-N
XLogP3.74
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]morpholine?
The IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]morpholine (CID 168678985) is (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]morpholine.
What is the SMILES notation for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]morpholine?
The canonical SMILES for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]morpholine is Cc1ccnc(N2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]morpholine?
The InChIKey is WRQYMEBAPDUVHP-UWJYYQICSA-N. The full InChI is InChI=1S/C22H29ClN4O/c1-16-7-10-24-22(25-16)26-11-8-20(9-12-26)27-14-17(2)28-15-21(27)13-18-3-5-19(23)6-4-18/h3-7,10,17,20-21H,8-9,11-15H2,1-2H3/t17-,21-/m0/s1.
What are the key properties of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]morpholine?
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]morpholine has a molecular weight of 400.95 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]morpholine is sourced from PubChem (CID 168678985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).