6-[(1S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

C20H26N8O — CID 34925494

IUPAC6-[(1S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCc1cc(CN2CCN([C@@H](C)c3nc(N)nc(Nc4ccccc4)n3)CC2)on1
InChIInChI=1S/C20H26N8O/c1-14-12-17(29-26-14)13-27-8-10-28(11-9-27)15(2)18-23-19(21)25-20(24-18)22-16-6-4-3-5-7-16/h3-7,12,15H,8-11,13H2,1-2H3,(H3,21,22,23,24,25)/t15-/m0/s1
InChIKeyNVISPHCYRBWOLW-HNNXBMFYSA-N
MW394.48 g/mol
LogP2.37
Rot. Bonds6

About 6-[(1S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

6-[(1S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 34925494) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is 6-[(1S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(1S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID34925494
Molecular FormulaC20H26N8O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name6-[(1S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCc1cc(CN2CCN([C@@H](C)c3nc(N)nc(Nc4ccccc4)n3)CC2)on1
InChIInChI=1S/C20H26N8O/c1-14-12-17(29-26-14)13-27-8-10-28(11-9-27)15(2)18-23-19(21)25-20(24-18)22-16-6-4-3-5-7-16/h3-7,12,15H,8-11,13H2,1-2H3,(H3,21,22,23,24,25)/t15-/m0/s1
InChIKeyNVISPHCYRBWOLW-HNNXBMFYSA-N
XLogP2.37
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(1S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 34925494) is 6-[(1S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(1S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(1S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is Cc1cc(CN2CCN([C@@H](C)c3nc(N)nc(Nc4ccccc4)n3)CC2)on1.
What is the InChIKey of 6-[(1S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is NVISPHCYRBWOLW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N8O/c1-14-12-17(29-26-14)13-27-8-10-28(11-9-27)15(2)18-23-19(21)25-20(24-18)22-16-6-4-3-5-7-16/h3-7,12,15H,8-11,13H2,1-2H3,(H3,21,22,23,24,25)/t15-/m0/s1.
What are the key properties of 6-[(1S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[(1S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 394.48 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 34925494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).