5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one

C17H24N4O2 — CID 70714687

IUPAC5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1cnc[nH]c1=O)N1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2
InChIInChI=1S/C17H24N4O2/c22-16-15(6-18-11-19-16)17(23)21-9-13-4-5-14(10-21)20(8-13)7-12-2-1-3-12/h6,11-14H,1-5,7-10H2,(H,18,19,22)/t13-,14-/m1/s1
InChIKeyUXQDWKOZLSSAIK-ZIAGYGMSSA-N
MW316.40 g/mol
LogP1.11
Rot. Bonds3

About 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one

5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one (PubChem CID 70714687) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one
PubChem CID70714687
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1cnc[nH]c1=O)N1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2
InChIInChI=1S/C17H24N4O2/c22-16-15(6-18-11-19-16)17(23)21-9-13-4-5-14(10-21)20(8-13)7-12-2-1-3-12/h6,11-14H,1-5,7-10H2,(H,18,19,22)/t13-,14-/m1/s1
InChIKeyUXQDWKOZLSSAIK-ZIAGYGMSSA-N
XLogP1.11
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one (CID 70714687) is 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one is O=C(c1cnc[nH]c1=O)N1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2.
What is the InChIKey of 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is UXQDWKOZLSSAIK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H24N4O2/c22-16-15(6-18-11-19-16)17(23)21-9-13-4-5-14(10-21)20(8-13)7-12-2-1-3-12/h6,11-14H,1-5,7-10H2,(H,18,19,22)/t13-,14-/m1/s1.
What are the key properties of 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one?
5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 316.40 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 70714687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).