6-tert-butyl-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidin-2-one

C17H26N4O2 — CID 70743465

IUPAC6-tert-butyl-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidin-2-one
SMILESCN1C[C@@H]2CC[C@H](C1)N(C(=O)c1cc(C(C)(C)C)[nH]c(=O)n1)C2
InChIInChI=1S/C17H26N4O2/c1-17(2,3)14-7-13(18-16(23)19-14)15(22)21-9-11-5-6-12(21)10-20(4)8-11/h7,11-12H,5-6,8-10H2,1-4H3,(H,18,19,23)/t11-,12+/m0/s1
InChIKeyPBHJWPYWAJNNMY-NWDGAFQWSA-N
MW318.42 g/mol
LogP1.23
Rot. Bonds1

About 6-tert-butyl-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidin-2-one

6-tert-butyl-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidin-2-one (PubChem CID 70743465) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 6-tert-butyl-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-tert-butyl-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidin-2-one
PubChem CID70743465
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name6-tert-butyl-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidin-2-one
SMILESCN1C[C@@H]2CC[C@H](C1)N(C(=O)c1cc(C(C)(C)C)[nH]c(=O)n1)C2
InChIInChI=1S/C17H26N4O2/c1-17(2,3)14-7-13(18-16(23)19-14)15(22)21-9-11-5-6-12(21)10-20(4)8-11/h7,11-12H,5-6,8-10H2,1-4H3,(H,18,19,23)/t11-,12+/m0/s1
InChIKeyPBHJWPYWAJNNMY-NWDGAFQWSA-N
XLogP1.23
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-{2-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2(1H)-one
CID 133116404
4,6-dimethyl-1-[2-oxo-2-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrimidin-2-one
CID 155557973
4,6-dimethyl-1-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidin-2-one
CID 155568349
4,6-dimethyl-1-{2-[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2(1H)-pyrimidinone
CID 70719954
4,6-dimethyl-1-{2-oxo-2-[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]ethyl}-2(1H)-pyrimidinone
CID 70746909
1-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 72896321
6-tert-butyl-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide
CID 99970992
4-tert-butyl-6-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2(1H)-pyrimidinone
CID 133111368
4-(3,9-diazaspiro[5.6]dodec-9-ylcarbonyl)-6-isobutylpyrimidin-2(1H)-one
CID 56704974
4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
CID 72882217
4-tert-butyl-6-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]pyrimidin-2(1H)-one
CID 77085987
6-tert-butyl-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-oxo-2,3-dihydropyrimidine-4-carboxamide
CID 86283934

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidin-2-one?
The IUPAC name of 6-tert-butyl-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidin-2-one (CID 70743465) is 6-tert-butyl-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-tert-butyl-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidin-2-one?
The canonical SMILES for 6-tert-butyl-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidin-2-one is CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1cc(C(C)(C)C)[nH]c(=O)n1)C2.
What is the InChIKey of 6-tert-butyl-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidin-2-one?
The InChIKey is PBHJWPYWAJNNMY-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-17(2,3)14-7-13(18-16(23)19-14)15(22)21-9-11-5-6-12(21)10-20(4)8-11/h7,11-12H,5-6,8-10H2,1-4H3,(H,18,19,23)/t11-,12+/m0/s1.
What are the key properties of 6-tert-butyl-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidin-2-one?
6-tert-butyl-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidin-2-one has a molecular weight of 318.42 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 70743465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).