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

C17H26N4O2 — CID 86287041

IUPAC4,6-dimethyl-5-[3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]-1H-pyrimidin-2-one
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)N1C[C@H]2CC[C@@H](C1)N(C)C2
InChIInChI=1S/C17H26N4O2/c1-11-15(12(2)19-17(23)18-11)6-7-16(22)21-9-13-4-5-14(10-21)20(3)8-13/h13-14H,4-10H2,1-3H3,(H,18,19,23)/t13-,14-/m0/s1
InChIKeyMDDLPXICZLLDBB-KBPBESRZSA-N
MW318.42 g/mol
LogP0.87
Rot. Bonds3

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

4,6-dimethyl-5-[3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]-1H-pyrimidin-2-one (PubChem CID 86287041) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4,6-dimethyl-5-[3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-5-[3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]-1H-pyrimidin-2-one
PubChem CID86287041
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name4,6-dimethyl-5-[3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]-1H-pyrimidin-2-one
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)N1C[C@H]2CC[C@@H](C1)N(C)C2
InChIInChI=1S/C17H26N4O2/c1-11-15(12(2)19-17(23)18-11)6-7-16(22)21-9-13-4-5-14(10-21)20(3)8-13/h13-14H,4-10H2,1-3H3,(H,18,19,23)/t13-,14-/m0/s1
InChIKeyMDDLPXICZLLDBB-KBPBESRZSA-N
XLogP0.87
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-[3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]-1H-pyrimidin-2-one?
The IUPAC name of 4,6-dimethyl-5-[3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]-1H-pyrimidin-2-one (CID 86287041) is 4,6-dimethyl-5-[3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 4,6-dimethyl-5-[3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]-1H-pyrimidin-2-one?
The canonical SMILES for 4,6-dimethyl-5-[3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]-1H-pyrimidin-2-one is Cc1nc(=O)[nH]c(C)c1CCC(=O)N1C[C@H]2CC[C@@H](C1)N(C)C2.
What is the InChIKey of 4,6-dimethyl-5-[3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]-1H-pyrimidin-2-one?
The InChIKey is MDDLPXICZLLDBB-KBPBESRZSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-11-15(12(2)19-17(23)18-11)6-7-16(22)21-9-13-4-5-14(10-21)20(3)8-13/h13-14H,4-10H2,1-3H3,(H,18,19,23)/t13-,14-/m0/s1.
What are the key properties of 4,6-dimethyl-5-[3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]-1H-pyrimidin-2-one?
4,6-dimethyl-5-[3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]-1H-pyrimidin-2-one has a molecular weight of 318.42 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-[3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 86287041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).