2-ethyl-4-methyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one

C21H32N4O2 — CID 137247574

IUPAC2-ethyl-4-methyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one
SMILESCCc1nc(C)c(CC(=O)N2C[C@H]3CC[C@@H](C2)N(CC=C(C)C)C3)c(=O)[nH]1
InChIInChI=1S/C21H32N4O2/c1-5-19-22-15(4)18(21(27)23-19)10-20(26)25-12-16-6-7-17(13-25)24(11-16)9-8-14(2)3/h8,16-17H,5-7,9-13H2,1-4H3,(H,22,23,27)/t16-,17-/m0/s1
InChIKeyCQAMRCBOXYHZPA-IRXDYDNUSA-N
MW372.51 g/mol
LogP2.07
Rot. Bonds5

About 2-ethyl-4-methyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one

2-ethyl-4-methyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one (PubChem CID 137247574) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-ethyl-4-methyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-methyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one
PubChem CID137247574
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name2-ethyl-4-methyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one
SMILESCCc1nc(C)c(CC(=O)N2C[C@H]3CC[C@@H](C2)N(CC=C(C)C)C3)c(=O)[nH]1
InChIInChI=1S/C21H32N4O2/c1-5-19-22-15(4)18(21(27)23-19)10-20(26)25-12-16-6-7-17(13-25)24(11-16)9-8-14(2)3/h8,16-17H,5-7,9-13H2,1-4H3,(H,22,23,27)/t16-,17-/m0/s1
InChIKeyCQAMRCBOXYHZPA-IRXDYDNUSA-N
XLogP2.07
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-methyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one (CID 137247574) is 2-ethyl-4-methyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-methyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-methyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one is CCc1nc(C)c(CC(=O)N2C[C@H]3CC[C@@H](C2)N(CC=C(C)C)C3)c(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-methyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one?
The InChIKey is CQAMRCBOXYHZPA-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-5-19-22-15(4)18(21(27)23-19)10-20(26)25-12-16-6-7-17(13-25)24(11-16)9-8-14(2)3/h8,16-17H,5-7,9-13H2,1-4H3,(H,22,23,27)/t16-,17-/m0/s1.
What are the key properties of 2-ethyl-4-methyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one?
2-ethyl-4-methyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one has a molecular weight of 372.51 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-5-[2-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137247574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).