1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one

C19H31N5O2 — CID 131684122

IUPAC1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESCN(C)CCN1CCOC2CCN(C(=O)CCc3cncnc3)CCC21
InChIInChI=1S/C19H31N5O2/c1-22(2)9-10-23-11-12-26-18-6-8-24(7-5-17(18)23)19(25)4-3-16-13-20-15-21-14-16/h13-15,17-18H,3-12H2,1-2H3
InChIKeyAVPUSONDIHUHPA-UHFFFAOYSA-N
MW361.49 g/mol
LogP0.66
Rot. Bonds6

About 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one

1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one (PubChem CID 131684122) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one
PubChem CID131684122
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESCN(C)CCN1CCOC2CCN(C(=O)CCc3cncnc3)CCC21
InChIInChI=1S/C19H31N5O2/c1-22(2)9-10-23-11-12-26-18-6-8-24(7-5-17(18)23)19(25)4-3-16-13-20-15-21-14-16/h13-15,17-18H,3-12H2,1-2H3
InChIKeyAVPUSONDIHUHPA-UHFFFAOYSA-N
XLogP0.66
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one with MolForge

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Related Compounds

1-[(5aR,9aS)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone
CID 97511587
[(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 155549657
(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155560695
(1S,5R,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155561605
(1R,5S,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97404461
(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97514174
1-[(2R)-2-tert-butylmorpholin-4-yl]-3-pyrimidin-5-ylpropan-1-one
CID 125143776
3-pyrimidin-5-yl-N-[(2S)-3,3,3-trifluoro-2-morpholin-4-ylpropyl]propanamide
CID 164637606
[(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 97514475
[(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone
CID 131684964
3-pyrimidin-5-yl-N-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)propanamide
CID 137977008
1-[4-[2-(Dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155869320

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one?
The IUPAC name of 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one (CID 131684122) is 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one is CN(C)CCN1CCOC2CCN(C(=O)CCc3cncnc3)CCC21.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one?
The InChIKey is AVPUSONDIHUHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-22(2)9-10-23-11-12-26-18-6-8-24(7-5-17(18)23)19(25)4-3-16-13-20-15-21-14-16/h13-15,17-18H,3-12H2,1-2H3.
What are the key properties of 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one?
1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one has a molecular weight of 361.49 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one is sourced from PubChem (CID 131684122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).