1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]pyrimidin-2-one

C13H18N4O2 — CID 74248629

IUPAC1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]pyrimidin-2-one
SMILESO=C(Cn1cccnc1=O)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C13H18N4O2/c18-12(9-16-7-1-5-15-13(16)19)17-10-2-3-11(17)8-14-6-4-10/h1,5,7,10-11,14H,2-4,6,8-9H2/t10-,11+/m1/s1
InChIKeyVYVPWGVXOHZRRQ-MNOVXSKESA-N
MW262.31 g/mol
LogP-0.40
Rot. Bonds2

About 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]pyrimidin-2-one

1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]pyrimidin-2-one (PubChem CID 74248629) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]pyrimidin-2-one
PubChem CID74248629
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]pyrimidin-2-one
SMILESO=C(Cn1cccnc1=O)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C13H18N4O2/c18-12(9-16-7-1-5-15-13(16)19)17-10-2-3-11(17)8-14-6-4-10/h1,5,7,10-11,14H,2-4,6,8-9H2/t10-,11+/m1/s1
InChIKeyVYVPWGVXOHZRRQ-MNOVXSKESA-N
XLogP-0.40
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]pyrimidin-2-one?
The IUPAC name of 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]pyrimidin-2-one (CID 74248629) is 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]pyrimidin-2-one.
What is the SMILES notation for 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]pyrimidin-2-one?
The canonical SMILES for 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]pyrimidin-2-one is O=C(Cn1cccnc1=O)N1[C@H]2CCNC[C@@H]1CC2.
What is the InChIKey of 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]pyrimidin-2-one?
The InChIKey is VYVPWGVXOHZRRQ-MNOVXSKESA-N. The full InChI is InChI=1S/C13H18N4O2/c18-12(9-16-7-1-5-15-13(16)19)17-10-2-3-11(17)8-14-6-4-10/h1,5,7,10-11,14H,2-4,6,8-9H2/t10-,11+/m1/s1.
What are the key properties of 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]pyrimidin-2-one?
1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]pyrimidin-2-one has a molecular weight of 262.31 g/mol, XLogP of -0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl]pyrimidin-2-one is sourced from PubChem (CID 74248629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).