3-methyl-5-[2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione

C19H28N4O3 — CID 72914625

IUPAC3-methyl-5-[2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)Cc1c[nH]c(=O)n(C)c1=O)C2
InChIInChI=1S/C19H28N4O3/c1-13(2)6-7-22-10-14-4-5-16(22)12-23(11-14)17(24)8-15-9-20-19(26)21(3)18(15)25/h6,9,14,16H,4-5,7-8,10-12H2,1-3H3,(H,20,26)/t14-,16-/m1/s1
InChIKeyPUGNPZJNMLTTAW-GDBMZVCRSA-N
MW360.46 g/mol
LogP0.51
Rot. Bonds4

About 3-methyl-5-[2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione

3-methyl-5-[2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (PubChem CID 72914625) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-methyl-5-[2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-5-[2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
PubChem CID72914625
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name3-methyl-5-[2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)Cc1c[nH]c(=O)n(C)c1=O)C2
InChIInChI=1S/C19H28N4O3/c1-13(2)6-7-22-10-14-4-5-16(22)12-23(11-14)17(24)8-15-9-20-19(26)21(3)18(15)25/h6,9,14,16H,4-5,7-8,10-12H2,1-3H3,(H,20,26)/t14-,16-/m1/s1
InChIKeyPUGNPZJNMLTTAW-GDBMZVCRSA-N
XLogP0.51
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-methyl-5-[2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-5-[2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (CID 72914625) is 3-methyl-5-[2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-5-[2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-5-[2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is CC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)Cc1c[nH]c(=O)n(C)c1=O)C2.
What is the InChIKey of 3-methyl-5-[2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is PUGNPZJNMLTTAW-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-13(2)6-7-22-10-14-4-5-16(22)12-23(11-14)17(24)8-15-9-20-19(26)21(3)18(15)25/h6,9,14,16H,4-5,7-8,10-12H2,1-3H3,(H,20,26)/t14-,16-/m1/s1.
What are the key properties of 3-methyl-5-[2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
3-methyl-5-[2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 360.46 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 72914625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).