5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

C23H32N6O3 — CID 177124072

IUPAC5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESC[C@@H]1CN(c2nccc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)O1
InChIInChI=1S/C23H32N6O3/c1-15-13-28(14-16(2)32-15)21-24-10-8-20(26-21)25-17-6-7-18-19(12-17)29(22(30)27(18)5)11-9-23(3,4)31/h6-8,10,12,15-16,31H,9,11,13-14H2,1-5H3,(H,24,25,26)/t15-,16+
InChIKeyXOWKCEQKZUBZOO-IYBDPMFKSA-N
MW440.55 g/mol
LogP2.65
Rot. Bonds6

About 5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 177124072) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID177124072
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESC[C@@H]1CN(c2nccc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)O1
InChIInChI=1S/C23H32N6O3/c1-15-13-28(14-16(2)32-15)21-24-10-8-20(26-21)25-17-6-7-18-19(12-17)29(22(30)27(18)5)11-9-23(3,4)31/h6-8,10,12,15-16,31H,9,11,13-14H2,1-5H3,(H,24,25,26)/t15-,16+
InChIKeyXOWKCEQKZUBZOO-IYBDPMFKSA-N
XLogP2.65
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 177124072) is 5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is C[C@@H]1CN(c2nccc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)O1.
What is the InChIKey of 5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is XOWKCEQKZUBZOO-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-15-13-28(14-16(2)32-15)21-24-10-8-20(26-21)25-17-6-7-18-19(12-17)29(22(30)27(18)5)11-9-23(3,4)31/h6-8,10,12,15-16,31H,9,11,13-14H2,1-5H3,(H,24,25,26)/t15-,16+.
What are the key properties of 5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 440.55 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 177124072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).