2-methyl-5-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one

C18H26N4O2 — CID 70719911

IUPAC2-methyl-5-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one
SMILESCC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cnc(C)[nH]c1=O)C2
InChIInChI=1S/C18H26N4O2/c1-12(2)6-7-21-9-14-4-5-15(21)11-22(10-14)18(24)16-8-19-13(3)20-17(16)23/h6,8,14-15H,4-5,7,9-11H2,1-3H3,(H,19,20,23)/t14-,15-/m1/s1
InChIKeyXSUBSUFQEUSNQA-HUUCEWRRSA-N
MW330.43 g/mol
LogP1.58
Rot. Bonds3

About 2-methyl-5-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one

2-methyl-5-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one (PubChem CID 70719911) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-methyl-5-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-5-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one
PubChem CID70719911
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name2-methyl-5-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one
SMILESCC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cnc(C)[nH]c1=O)C2
InChIInChI=1S/C18H26N4O2/c1-12(2)6-7-21-9-14-4-5-15(21)11-22(10-14)18(24)16-8-19-13(3)20-17(16)23/h6,8,14-15H,4-5,7,9-11H2,1-3H3,(H,19,20,23)/t14-,15-/m1/s1
InChIKeyXSUBSUFQEUSNQA-HUUCEWRRSA-N
XLogP1.58
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-{2-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone
CID 133138353
2,6-dimethyl-5-{2-[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-4(3H)-pyrimidinone
CID 137256744
5-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
CID 70721718
2-methyl-5-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4(3H)-pyrimidinone
CID 133135321
2,4-dimethyl-5-[2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 136227366
5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one
CID 70714687
(1S*,5R*)-6-(cyclobutylmethyl)-3-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70724817
(1S*,5R*)-6-(cyclobutylmethyl)-3-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70736358
N,N-dimethyl-2-{(1S*,5R*)-6-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide
CID 70758746
5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 72875592
3-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 72899743
(1R*,5R*)-N,N-dimethyl-6-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72901630

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-5-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one (CID 70719911) is 2-methyl-5-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-5-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-5-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one is CC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cnc(C)[nH]c1=O)C2.
What is the InChIKey of 2-methyl-5-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is XSUBSUFQEUSNQA-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-12(2)6-7-21-9-14-4-5-15(21)11-22(10-14)18(24)16-8-19-13(3)20-17(16)23/h6,8,14-15H,4-5,7,9-11H2,1-3H3,(H,19,20,23)/t14-,15-/m1/s1.
What are the key properties of 2-methyl-5-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one?
2-methyl-5-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 330.43 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 70719911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).