6-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1H-pyrimidine-2,4-dione

C12H16N4O3 — CID 115313971

IUPAC6-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCC2CCC(C1)N2
InChIInChI=1S/C12H16N4O3/c17-10-5-9(14-12(19)15-10)11(18)16-4-3-7-1-2-8(6-16)13-7/h5,7-8,13H,1-4,6H2,(H2,14,15,17,19)
InChIKeyBFIOMUGQEBIKKN-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.97
Rot. Bonds1

About 6-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1H-pyrimidine-2,4-dione

6-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1H-pyrimidine-2,4-dione (PubChem CID 115313971) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 6-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1H-pyrimidine-2,4-dione
PubChem CID115313971
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name6-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCC2CCC(C1)N2
InChIInChI=1S/C12H16N4O3/c17-10-5-9(14-12(19)15-10)11(18)16-4-3-7-1-2-8(6-16)13-7/h5,7-8,13H,1-4,6H2,(H2,14,15,17,19)
InChIKeyBFIOMUGQEBIKKN-UHFFFAOYSA-N
XLogP-0.97
TPSA98.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1H-pyrimidine-2,4-dione (CID 115313971) is 6-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1H-pyrimidine-2,4-dione is O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCC2CCC(C1)N2.
What is the InChIKey of 6-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1H-pyrimidine-2,4-dione?
The InChIKey is BFIOMUGQEBIKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c17-10-5-9(14-12(19)15-10)11(18)16-4-3-7-1-2-8(6-16)13-7/h5,7-8,13H,1-4,6H2,(H2,14,15,17,19).
What are the key properties of 6-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1H-pyrimidine-2,4-dione?
6-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1H-pyrimidine-2,4-dione has a molecular weight of 264.28 g/mol, XLogP of -0.97, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 115313971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).