6-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,3,5-triazin-2-one

C20H26ClN5O2 — CID 168679117

IUPAC6-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,3,5-triazin-2-one
SMILESC[C@H]1CN(C2CCN(c3ncnc(=O)[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C20H26ClN5O2/c1-14-11-26(18(12-28-14)10-15-2-4-16(21)5-3-15)17-6-8-25(9-7-17)19-22-13-23-20(27)24-19/h2-5,13-14,17-18H,6-12H2,1H3,(H,22,23,24,27)/t14-,18-/m0/s1
InChIKeyKEJUQSICXNVNFQ-KSSFIOAISA-N
MW403.91 g/mol
LogP2.12
Rot. Bonds4

About 6-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,3,5-triazin-2-one

6-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,3,5-triazin-2-one (PubChem CID 168679117) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is 6-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,3,5-triazin-2-one
PubChem CID168679117
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC Name6-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,3,5-triazin-2-one
SMILESC[C@H]1CN(C2CCN(c3ncnc(=O)[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C20H26ClN5O2/c1-14-11-26(18(12-28-14)10-15-2-4-16(21)5-3-15)17-6-8-25(9-7-17)19-22-13-23-20(27)24-19/h2-5,13-14,17-18H,6-12H2,1H3,(H,22,23,24,27)/t14-,18-/m0/s1
InChIKeyKEJUQSICXNVNFQ-KSSFIOAISA-N
XLogP2.12
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,3,5-triazin-2-one (CID 168679117) is 6-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,3,5-triazin-2-one is C[C@H]1CN(C2CCN(c3ncnc(=O)[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of 6-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,3,5-triazin-2-one?
The InChIKey is KEJUQSICXNVNFQ-KSSFIOAISA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-14-11-26(18(12-28-14)10-15-2-4-16(21)5-3-15)17-6-8-25(9-7-17)19-22-13-23-20(27)24-19/h2-5,13-14,17-18H,6-12H2,1H3,(H,22,23,24,27)/t14-,18-/m0/s1.
What are the key properties of 6-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,3,5-triazin-2-one?
6-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,3,5-triazin-2-one has a molecular weight of 403.91 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 168679117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).