2-[(3R,5S)-4-[2-[(1R)-1-butoxyethyl]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-4,6-dimethyl-1,3,5-triazine

C21H33N7O — CID 11047639

IUPAC2-[(3R,5S)-4-[2-[(1R)-1-butoxyethyl]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-4,6-dimethyl-1,3,5-triazine
SMILESCCCCO[C@H](C)c1nccc(N2[C@H](C)CN(c3nc(C)nc(C)n3)C[C@@H]2C)n1
InChIInChI=1S/C21H33N7O/c1-7-8-11-29-16(4)20-22-10-9-19(26-20)28-14(2)12-27(13-15(28)3)21-24-17(5)23-18(6)25-21/h9-10,14-16H,7-8,11-13H2,1-6H3/t14-,15+,16-/m1/s1
InChIKeyBHGUMNVSMZQVKG-OWCLPIDISA-N
MW399.54 g/mol
LogP3.26
Rot. Bonds7

About 2-[(3R,5S)-4-[2-[(1R)-1-butoxyethyl]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-4,6-dimethyl-1,3,5-triazine

2-[(3R,5S)-4-[2-[(1R)-1-butoxyethyl]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-4,6-dimethyl-1,3,5-triazine (PubChem CID 11047639) has the molecular formula C21H33N7O and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[(3R,5S)-4-[2-[(1R)-1-butoxyethyl]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-4,6-dimethyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[(3R,5S)-4-[2-[(1R)-1-butoxyethyl]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-4,6-dimethyl-1,3,5-triazine
PubChem CID11047639
Molecular FormulaC21H33N7O
Molecular Weight399.54 g/mol
Exact Mass399.27
IUPAC Name2-[(3R,5S)-4-[2-[(1R)-1-butoxyethyl]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-4,6-dimethyl-1,3,5-triazine
SMILESCCCCO[C@H](C)c1nccc(N2[C@H](C)CN(c3nc(C)nc(C)n3)C[C@@H]2C)n1
InChIInChI=1S/C21H33N7O/c1-7-8-11-29-16(4)20-22-10-9-19(26-20)28-14(2)12-27(13-15(28)3)21-24-17(5)23-18(6)25-21/h9-10,14-16H,7-8,11-13H2,1-6H3/t14-,15+,16-/m1/s1
InChIKeyBHGUMNVSMZQVKG-OWCLPIDISA-N
XLogP3.26
TPSA80.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[4-[(2R,6S)-4-[4-(methoxymethyl)-6-methylpyrimidin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate
CID 10961207
(1R)-1-[4-[(3S,5R)-4-[4-(hydroxymethyl)-6-methyl-1,3,5-triazin-2-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol
CID 59083738
(1S)-1-[4-[(2R,6S)-4-[4-[(1S)-1-hydroxyethyl]-1,3,5-triazin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol
CID 10133091
2-[4-[(2R,6S)-4-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol
CID 22088570
1-[4-[2,6-dimethyl-4-(2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol
CID 22088649
1-[4-[(3S,5R)-4-(2-acetylpyrimidin-4-yl)-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanone
CID 10291693
4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine
CID 136581186
1-[4-[2,6-dimethyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]pyrimidin-2-yl]ethanol
CID 22088654
(1R)-1-[4-[(2S)-4-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-2-methylpiperazin-1-yl]pyrimidin-2-yl]ethanol
CID 11046187
[4-[3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]methanol
CID 142019428
[(1R)-1-[4-[(2R)-2-methylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate
CID 10870064
1-[(2S,6R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 22088594

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-4-[2-[(1R)-1-butoxyethyl]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-4,6-dimethyl-1,3,5-triazine?
The IUPAC name of 2-[(3R,5S)-4-[2-[(1R)-1-butoxyethyl]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-4,6-dimethyl-1,3,5-triazine (CID 11047639) is 2-[(3R,5S)-4-[2-[(1R)-1-butoxyethyl]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-4,6-dimethyl-1,3,5-triazine.
What is the SMILES notation for 2-[(3R,5S)-4-[2-[(1R)-1-butoxyethyl]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-4,6-dimethyl-1,3,5-triazine?
The canonical SMILES for 2-[(3R,5S)-4-[2-[(1R)-1-butoxyethyl]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-4,6-dimethyl-1,3,5-triazine is CCCCO[C@H](C)c1nccc(N2[C@H](C)CN(c3nc(C)nc(C)n3)C[C@@H]2C)n1.
What is the InChIKey of 2-[(3R,5S)-4-[2-[(1R)-1-butoxyethyl]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-4,6-dimethyl-1,3,5-triazine?
The InChIKey is BHGUMNVSMZQVKG-OWCLPIDISA-N. The full InChI is InChI=1S/C21H33N7O/c1-7-8-11-29-16(4)20-22-10-9-19(26-20)28-14(2)12-27(13-15(28)3)21-24-17(5)23-18(6)25-21/h9-10,14-16H,7-8,11-13H2,1-6H3/t14-,15+,16-/m1/s1.
What are the key properties of 2-[(3R,5S)-4-[2-[(1R)-1-butoxyethyl]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-4,6-dimethyl-1,3,5-triazine?
2-[(3R,5S)-4-[2-[(1R)-1-butoxyethyl]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-4,6-dimethyl-1,3,5-triazine has a molecular weight of 399.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-4-[2-[(1R)-1-butoxyethyl]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-4,6-dimethyl-1,3,5-triazine is sourced from PubChem (CID 11047639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).