[(1R)-1-[4-[(2R,6S)-4-[4-(methoxymethyl)-6-methylpyrimidin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate

C23H34N6O3 — CID 10961207

IUPAC[(1R)-1-[4-[(2R,6S)-4-[4-(methoxymethyl)-6-methylpyrimidin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate
SMILESCCCC(=O)O[C@H](C)c1nccc(N2[C@H](C)CN(c3nc(C)cc(COC)n3)C[C@@H]2C)n1
InChIInChI=1S/C23H34N6O3/c1-7-8-21(30)32-18(5)22-24-10-9-20(27-22)29-16(3)12-28(13-17(29)4)23-25-15(2)11-19(26-23)14-31-6/h9-11,16-18H,7-8,12-14H2,1-6H3/t16-,17+,18-/m1/s1
InChIKeyBIQVVFKQNVKACF-FGTMMUONSA-N
MW442.56 g/mol
LogP3.23
Rot. Bonds8

About [(1R)-1-[4-[(2R,6S)-4-[4-(methoxymethyl)-6-methylpyrimidin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate

[(1R)-1-[4-[(2R,6S)-4-[4-(methoxymethyl)-6-methylpyrimidin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate (PubChem CID 10961207) has the molecular formula C23H34N6O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is [(1R)-1-[4-[(2R,6S)-4-[4-(methoxymethyl)-6-methylpyrimidin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate.

Molecular Properties

Compound Name[(1R)-1-[4-[(2R,6S)-4-[4-(methoxymethyl)-6-methylpyrimidin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate
PubChem CID10961207
Molecular FormulaC23H34N6O3
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC Name[(1R)-1-[4-[(2R,6S)-4-[4-(methoxymethyl)-6-methylpyrimidin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate
SMILESCCCC(=O)O[C@H](C)c1nccc(N2[C@H](C)CN(c3nc(C)cc(COC)n3)C[C@@H]2C)n1
InChIInChI=1S/C23H34N6O3/c1-7-8-21(30)32-18(5)22-24-10-9-20(27-22)29-16(3)12-28(13-17(29)4)23-25-15(2)11-19(26-23)14-31-6/h9-11,16-18H,7-8,12-14H2,1-6H3/t16-,17+,18-/m1/s1
InChIKeyBIQVVFKQNVKACF-FGTMMUONSA-N
XLogP3.23
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-[(2R,6S)-4-[4-(methoxymethyl)-6-methylpyrimidin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate?
The IUPAC name of [(1R)-1-[4-[(2R,6S)-4-[4-(methoxymethyl)-6-methylpyrimidin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate (CID 10961207) is [(1R)-1-[4-[(2R,6S)-4-[4-(methoxymethyl)-6-methylpyrimidin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate.
What is the SMILES notation for [(1R)-1-[4-[(2R,6S)-4-[4-(methoxymethyl)-6-methylpyrimidin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate?
The canonical SMILES for [(1R)-1-[4-[(2R,6S)-4-[4-(methoxymethyl)-6-methylpyrimidin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate is CCCC(=O)O[C@H](C)c1nccc(N2[C@H](C)CN(c3nc(C)cc(COC)n3)C[C@@H]2C)n1.
What is the InChIKey of [(1R)-1-[4-[(2R,6S)-4-[4-(methoxymethyl)-6-methylpyrimidin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate?
The InChIKey is BIQVVFKQNVKACF-FGTMMUONSA-N. The full InChI is InChI=1S/C23H34N6O3/c1-7-8-21(30)32-18(5)22-24-10-9-20(27-22)29-16(3)12-28(13-17(29)4)23-25-15(2)11-19(26-23)14-31-6/h9-11,16-18H,7-8,12-14H2,1-6H3/t16-,17+,18-/m1/s1.
What are the key properties of [(1R)-1-[4-[(2R,6S)-4-[4-(methoxymethyl)-6-methylpyrimidin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate?
[(1R)-1-[4-[(2R,6S)-4-[4-(methoxymethyl)-6-methylpyrimidin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate has a molecular weight of 442.56 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-[(2R,6S)-4-[4-(methoxymethyl)-6-methylpyrimidin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate is sourced from PubChem (CID 10961207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).