1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-pyrimidin-5-ylpropan-1-one

C19H27N5O3 — CID 131683812

IUPAC1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESCN1CCN(C(=O)C2CC3CN(C(=O)CCc4cncnc4)CC2O3)CC1
InChIInChI=1S/C19H27N5O3/c1-22-4-6-23(7-5-22)19(26)16-8-15-11-24(12-17(16)27-15)18(25)3-2-14-9-20-13-21-10-14/h9-10,13,15-17H,2-8,11-12H2,1H3
InChIKeyBTIIBNOWAQXUIU-UHFFFAOYSA-N
MW373.46 g/mol
LogP-0.20
Rot. Bonds4

About 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-pyrimidin-5-ylpropan-1-one

1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-pyrimidin-5-ylpropan-1-one (PubChem CID 131683812) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-pyrimidin-5-ylpropan-1-one.

Molecular Properties

Compound Name1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-pyrimidin-5-ylpropan-1-one
PubChem CID131683812
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESCN1CCN(C(=O)C2CC3CN(C(=O)CCc4cncnc4)CC2O3)CC1
InChIInChI=1S/C19H27N5O3/c1-22-4-6-23(7-5-22)19(26)16-8-15-11-24(12-17(16)27-15)18(25)3-2-14-9-20-13-21-10-14/h9-10,13,15-17H,2-8,11-12H2,1H3
InChIKeyBTIIBNOWAQXUIU-UHFFFAOYSA-N
XLogP-0.20
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 155544111
(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155544399
[(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)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155556184
(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155557263
[(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 155558370
(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
(1S,5R,6S)-N,N-dimethyl-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155562282
(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97404426
(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-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97415738

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-pyrimidin-5-ylpropan-1-one?
The IUPAC name of 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-pyrimidin-5-ylpropan-1-one (CID 131683812) is 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-pyrimidin-5-ylpropan-1-one.
What is the SMILES notation for 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-pyrimidin-5-ylpropan-1-one?
The canonical SMILES for 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-pyrimidin-5-ylpropan-1-one is CN1CCN(C(=O)C2CC3CN(C(=O)CCc4cncnc4)CC2O3)CC1.
What is the InChIKey of 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-pyrimidin-5-ylpropan-1-one?
The InChIKey is BTIIBNOWAQXUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-22-4-6-23(7-5-22)19(26)16-8-15-11-24(12-17(16)27-15)18(25)3-2-14-9-20-13-21-10-14/h9-10,13,15-17H,2-8,11-12H2,1H3.
What are the key properties of 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-pyrimidin-5-ylpropan-1-one?
1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-pyrimidin-5-ylpropan-1-one has a molecular weight of 373.46 g/mol, XLogP of -0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-pyrimidin-5-ylpropan-1-one is sourced from PubChem (CID 131683812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).