3-methyl-8-[5-(8-methyldecyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane

C22H38N4 — CID 153390420

IUPAC3-methyl-8-[5-(8-methyldecyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCCC(C)CCCCCCCc1cnc(N2C3CCC2CN(C)C3)nc1
InChIInChI=1S/C22H38N4/c1-4-18(2)10-8-6-5-7-9-11-19-14-23-22(24-15-19)26-20-12-13-21(26)17-25(3)16-20/h14-15,18,20-21H,4-13,16-17H2,1-3H3
InChIKeyDTCFKJJCOLJNKX-UHFFFAOYSA-N
MW358.57 g/mol
LogP4.69
Rot. Bonds10

About 3-methyl-8-[5-(8-methyldecyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane

3-methyl-8-[5-(8-methyldecyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 153390420) has the molecular formula C22H38N4 and a molecular weight of 358.57 g/mol. Its IUPAC name is 3-methyl-8-[5-(8-methyldecyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-methyl-8-[5-(8-methyldecyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID153390420
Molecular FormulaC22H38N4
Molecular Weight358.57 g/mol
Exact Mass358.31
IUPAC Name3-methyl-8-[5-(8-methyldecyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCCC(C)CCCCCCCc1cnc(N2C3CCC2CN(C)C3)nc1
InChIInChI=1S/C22H38N4/c1-4-18(2)10-8-6-5-7-9-11-19-14-23-22(24-15-19)26-20-12-13-21(26)17-25(3)16-20/h14-15,18,20-21H,4-13,16-17H2,1-3H3
InChIKeyDTCFKJJCOLJNKX-UHFFFAOYSA-N
XLogP4.69
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.57
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
CID 97460070
6-Methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane
CID 118742199
2-Methyl-5-propyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine
CID 50975563
(8-Anti)-3-(5-propyl-2-pyrimidinyl)-3-azabicyclo[3.2.1]octan-8-amine dihydrochloride
CID 122560902
N-[2-[(2R)-1-cyclopentylpiperidin-2-yl]ethyl]-5-propylpyrimidin-2-amine
CID 129619757
(1R*,5R*)-6-propyl-3-(5-propyl-4-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133116907
(1R*,6S*)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane
CID 133126178
5-(4-Fluorocyclohex-3-en-1-yl)-2-(4-propan-2-ylpiperazin-1-yl)pyrimidine
CID 70849449
6-[2-(1,1-Difluoroethyl)pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane
CID 176692190
N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
CID 72922512
(1R,5S)-3-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 144984104
(1R*,5S*)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane
CID 50985290

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[5-(8-methyldecyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-methyl-8-[5-(8-methyldecyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane (CID 153390420) is 3-methyl-8-[5-(8-methyldecyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-methyl-8-[5-(8-methyldecyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-methyl-8-[5-(8-methyldecyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane is CCC(C)CCCCCCCc1cnc(N2C3CCC2CN(C)C3)nc1.
What is the InChIKey of 3-methyl-8-[5-(8-methyldecyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is DTCFKJJCOLJNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4/c1-4-18(2)10-8-6-5-7-9-11-19-14-23-22(24-15-19)26-20-12-13-21(26)17-25(3)16-20/h14-15,18,20-21H,4-13,16-17H2,1-3H3.
What are the key properties of 3-methyl-8-[5-(8-methyldecyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
3-methyl-8-[5-(8-methyldecyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 358.57 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[5-(8-methyldecyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 153390420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).