1-(2,2-dimethylmorpholin-4-yl)-2-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone

C16H25N5O2 — CID 164642163

IUPAC1-(2,2-dimethylmorpholin-4-yl)-2-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone
SMILESCC1(C)CN(C(=O)CN2CC[C@H](Nc3ncccn3)C2)CCO1
InChIInChI=1S/C16H25N5O2/c1-16(2)12-21(8-9-23-16)14(22)11-20-7-4-13(10-20)19-15-17-5-3-6-18-15/h3,5-6,13H,4,7-12H2,1-2H3,(H,17,18,19)/t13-/m0/s1
InChIKeyQDTLXYRCGSCGRD-ZDUSSCGKSA-N
MW319.41 g/mol
LogP0.60
Rot. Bonds4

About 1-(2,2-dimethylmorpholin-4-yl)-2-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone

1-(2,2-dimethylmorpholin-4-yl)-2-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone (PubChem CID 164642163) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-(2,2-dimethylmorpholin-4-yl)-2-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,2-dimethylmorpholin-4-yl)-2-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone
PubChem CID164642163
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name1-(2,2-dimethylmorpholin-4-yl)-2-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone
SMILESCC1(C)CN(C(=O)CN2CC[C@H](Nc3ncccn3)C2)CCO1
InChIInChI=1S/C16H25N5O2/c1-16(2)12-21(8-9-23-16)14(22)11-20-7-4-13(10-20)19-15-17-5-3-6-18-15/h3,5-6,13H,4,7-12H2,1-2H3,(H,17,18,19)/t13-/m0/s1
InChIKeyQDTLXYRCGSCGRD-ZDUSSCGKSA-N
XLogP0.60
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylmorpholin-4-yl)-2-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(2,2-dimethylmorpholin-4-yl)-2-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone (CID 164642163) is 1-(2,2-dimethylmorpholin-4-yl)-2-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(2,2-dimethylmorpholin-4-yl)-2-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(2,2-dimethylmorpholin-4-yl)-2-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone is CC1(C)CN(C(=O)CN2CC[C@H](Nc3ncccn3)C2)CCO1.
What is the InChIKey of 1-(2,2-dimethylmorpholin-4-yl)-2-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone?
The InChIKey is QDTLXYRCGSCGRD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-16(2)12-21(8-9-23-16)14(22)11-20-7-4-13(10-20)19-15-17-5-3-6-18-15/h3,5-6,13H,4,7-12H2,1-2H3,(H,17,18,19)/t13-/m0/s1.
What are the key properties of 1-(2,2-dimethylmorpholin-4-yl)-2-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone?
1-(2,2-dimethylmorpholin-4-yl)-2-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone has a molecular weight of 319.41 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylmorpholin-4-yl)-2-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 164642163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).