5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidine-2,4-dione

C14H18N4O4 — CID 72903882

IUPAC5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1c[nH]c(=O)[nH]c1=O)C2
InChIInChI=1S/C14H18N4O4/c1-8(19)17-5-9-2-3-10(7-17)18(6-9)13(21)11-4-15-14(22)16-12(11)20/h4,9-10H,2-3,5-7H2,1H3,(H2,15,16,20,22)/t9-,10+/m0/s1
InChIKeyDPUQINHSWCBHSR-VHSXEESVSA-N
MW306.32 g/mol
LogP-0.85
Rot. Bonds1

About 5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidine-2,4-dione

5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 72903882) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID72903882
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1c[nH]c(=O)[nH]c1=O)C2
InChIInChI=1S/C14H18N4O4/c1-8(19)17-5-9-2-3-10(7-17)18(6-9)13(21)11-4-15-14(22)16-12(11)20/h4,9-10H,2-3,5-7H2,1H3,(H2,15,16,20,22)/t9-,10+/m0/s1
InChIKeyDPUQINHSWCBHSR-VHSXEESVSA-N
XLogP-0.85
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

5-[3-(methylamino)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 55086294
5-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione
CID 56749235
5-[2-(aminomethyl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 61824206
2,4-dioxo-N-(1-piperidin-3-ylethyl)-1H-pyrimidine-5-carboxamide
CID 62044855
5-[3-[(propan-2-ylamino)methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 63241827
5-[2-(methylaminomethyl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 63249824
5-[2-(1-aminoethyl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 63255124
N-ethyl-2,4-dioxo-N-piperidin-3-yl-1H-pyrimidine-5-carboxamide
CID 63636561
2,4-dioxo-N-piperidin-3-yl-N-propyl-1H-pyrimidine-5-carboxamide
CID 63636919
N-methyl-2,4-dioxo-N-piperidin-3-yl-1H-pyrimidine-5-carboxamide
CID 63643695
5-(3-amino-4-methylpiperidine-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 64014997
5-[5-(aminomethyl)-2-methylpiperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 64021377

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidine-2,4-dione (CID 72903882) is 5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidine-2,4-dione is CC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1c[nH]c(=O)[nH]c1=O)C2.
What is the InChIKey of 5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is DPUQINHSWCBHSR-VHSXEESVSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-8(19)17-5-9-2-3-10(7-17)18(6-9)13(21)11-4-15-14(22)16-12(11)20/h4,9-10H,2-3,5-7H2,1H3,(H2,15,16,20,22)/t9-,10+/m0/s1.
What are the key properties of 5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidine-2,4-dione?
5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 306.32 g/mol, XLogP of -0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 72903882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).