[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone

C20H31N5O — CID 70739896

IUPAC[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone
SMILESCc1nc(C(C)C)ncc1C(=O)N1CCN(C2CN3CCC2CC3)CC1
InChIInChI=1S/C20H31N5O/c1-14(2)19-21-12-17(15(3)22-19)20(26)25-10-8-24(9-11-25)18-13-23-6-4-16(18)5-7-23/h12,14,16,18H,4-11,13H2,1-3H3
InChIKeyNQRRDIGPRKLMPV-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.76
Rot. Bonds3

About [4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone

[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone (PubChem CID 70739896) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is [4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone
PubChem CID70739896
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone
SMILESCc1nc(C(C)C)ncc1C(=O)N1CCN(C2CN3CCC2CC3)CC1
InChIInChI=1S/C20H31N5O/c1-14(2)19-21-12-17(15(3)22-19)20(26)25-10-8-24(9-11-25)18-13-23-6-4-16(18)5-7-23/h12,14,16,18H,4-11,13H2,1-3H3
InChIKeyNQRRDIGPRKLMPV-UHFFFAOYSA-N
XLogP1.76
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylpiperidin-1-yl)-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone
CID 100752713
(4-methyl-2-propan-2-ylpyrimidin-5-yl)-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone
CID 118792373
(4-methyl-2-propan-2-ylpyrimidin-5-yl)-morpholin-4-ylmethanone
CID 100752745
(4-methyl-2-propan-2-ylpyrimidin-5-yl)-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95728129
[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 99928811
(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone
CID 50957957
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 125178565
2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95716932
[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 125157063
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 125161781
[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 118763253
5-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 70761775

Frequently Asked Questions

What is the IUPAC name of [4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone?
The IUPAC name of [4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone (CID 70739896) is [4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone is Cc1nc(C(C)C)ncc1C(=O)N1CCN(C2CN3CCC2CC3)CC1.
What is the InChIKey of [4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone?
The InChIKey is NQRRDIGPRKLMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-14(2)19-21-12-17(15(3)22-19)20(26)25-10-8-24(9-11-25)18-13-23-6-4-16(18)5-7-23/h12,14,16,18H,4-11,13H2,1-3H3.
What are the key properties of [4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone?
[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone has a molecular weight of 357.50 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 70739896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).