5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one

C20H30N4O2 — CID 137255489

IUPAC5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CC(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)c(=O)[nH]1
InChIInChI=1S/C20H30N4O2/c1-13-18(20(26)22-14(2)21-13)8-19(25)24-11-16-6-7-17(12-24)23(10-16)9-15-4-3-5-15/h15-17H,3-12H2,1-2H3,(H,21,22,26)/t16-,17-/m0/s1
InChIKeyCAXIYVLWJXMRHK-IRXDYDNUSA-N
MW358.49 g/mol
LogP1.65
Rot. Bonds4

About 5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one

5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 137255489) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID137255489
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CC(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)c(=O)[nH]1
InChIInChI=1S/C20H30N4O2/c1-13-18(20(26)22-14(2)21-13)8-19(25)24-11-16-6-7-17(12-24)23(10-16)9-15-4-3-5-15/h15-17H,3-12H2,1-2H3,(H,21,22,26)/t16-,17-/m0/s1
InChIKeyCAXIYVLWJXMRHK-IRXDYDNUSA-N
XLogP1.65
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one (CID 137255489) is 5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one is Cc1nc(C)c(CC(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)c(=O)[nH]1.
What is the InChIKey of 5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is CAXIYVLWJXMRHK-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-13-18(20(26)22-14(2)21-13)8-19(25)24-11-16-6-7-17(12-24)23(10-16)9-15-4-3-5-15/h15-17H,3-12H2,1-2H3,(H,21,22,26)/t16-,17-/m0/s1.
What are the key properties of 5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 358.49 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137255489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).