1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-methylpyrimidine-2,4-dione

C14H20N4O3 — CID 119638076

IUPAC1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)ccn(CC(=O)N2CCC3CCC(C2)N3)c1=O
InChIInChI=1S/C14H20N4O3/c1-16-12(19)5-7-18(14(16)21)9-13(20)17-6-4-10-2-3-11(8-17)15-10/h5,7,10-11,15H,2-4,6,8-9H2,1H3
InChIKeyDOFUANFSGODMKW-UHFFFAOYSA-N
MW292.34 g/mol
LogP-1.10
Rot. Bonds2

About 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-methylpyrimidine-2,4-dione

1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-methylpyrimidine-2,4-dione (PubChem CID 119638076) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-methylpyrimidine-2,4-dione
PubChem CID119638076
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)ccn(CC(=O)N2CCC3CCC(C2)N3)c1=O
InChIInChI=1S/C14H20N4O3/c1-16-12(19)5-7-18(14(16)21)9-13(20)17-6-4-10-2-3-11(8-17)15-10/h5,7,10-11,15H,2-4,6,8-9H2,1H3
InChIKeyDOFUANFSGODMKW-UHFFFAOYSA-N
XLogP-1.10
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-methylpyrimidine-2,4-dione (CID 119638076) is 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-methylpyrimidine-2,4-dione is Cn1c(=O)ccn(CC(=O)N2CCC3CCC(C2)N3)c1=O.
What is the InChIKey of 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-methylpyrimidine-2,4-dione?
The InChIKey is DOFUANFSGODMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-16-12(19)5-7-18(14(16)21)9-13(20)17-6-4-10-2-3-11(8-17)15-10/h5,7,10-11,15H,2-4,6,8-9H2,1H3.
What are the key properties of 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-methylpyrimidine-2,4-dione?
1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 292.34 g/mol, XLogP of -1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 119638076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).