1-methyl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione

C16H24N4O3 — CID 70739590

IUPAC1-methyl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione
SMILESCCCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cn(C)c(=O)[nH]c1=O)C2
InChIInChI=1S/C16H24N4O3/c1-3-6-19-7-11-4-5-12(19)9-20(8-11)15(22)13-10-18(2)16(23)17-14(13)21/h10-12H,3-9H2,1-2H3,(H,17,21,23)/t11-,12-/m1/s1
InChIKeyISOHFSLZJAISKH-VXGBXAGGSA-N
MW320.39 g/mol
LogP0.02
Rot. Bonds3

About 1-methyl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione

1-methyl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione (PubChem CID 70739590) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-methyl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione
PubChem CID70739590
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name1-methyl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione
SMILESCCCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cn(C)c(=O)[nH]c1=O)C2
InChIInChI=1S/C16H24N4O3/c1-3-6-19-7-11-4-5-12(19)9-20(8-11)15(22)13-10-18(2)16(23)17-14(13)21/h10-12H,3-9H2,1-2H3,(H,17,21,23)/t11-,12-/m1/s1
InChIKeyISOHFSLZJAISKH-VXGBXAGGSA-N
XLogP0.02
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione (CID 70739590) is 1-methyl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione is CCCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cn(C)c(=O)[nH]c1=O)C2.
What is the InChIKey of 1-methyl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione?
The InChIKey is ISOHFSLZJAISKH-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-3-6-19-7-11-4-5-12(19)9-20(8-11)15(22)13-10-18(2)16(23)17-14(13)21/h10-12H,3-9H2,1-2H3,(H,17,21,23)/t11-,12-/m1/s1.
What are the key properties of 1-methyl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione?
1-methyl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione has a molecular weight of 320.39 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrimidine-2,4-dione is sourced from PubChem (CID 70739590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).