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

C19H28N4O2 — CID 133138353

IUPAC5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(CC(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)c(=O)[nH]1
InChIInChI=1S/C19H28N4O2/c1-13-20-8-16(19(25)21-13)7-18(24)23-11-15-5-6-17(12-23)22(10-15)9-14-3-2-4-14/h8,14-15,17H,2-7,9-12H2,1H3,(H,20,21,25)/t15-,17-/m0/s1
InChIKeyNIYDPIKBBQJFIC-RDJZCZTQSA-N
MW344.46 g/mol
LogP1.34
Rot. Bonds4

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

5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 133138353) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2-methyl-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-methyl-1H-pyrimidin-6-one
PubChem CID133138353
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(CC(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)c(=O)[nH]1
InChIInChI=1S/C19H28N4O2/c1-13-20-8-16(19(25)21-13)7-18(24)23-11-15-5-6-17(12-23)22(10-15)9-14-3-2-4-14/h8,14-15,17H,2-7,9-12H2,1H3,(H,20,21,25)/t15-,17-/m0/s1
InChIKeyNIYDPIKBBQJFIC-RDJZCZTQSA-N
XLogP1.34
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-methyl-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-methyl-1H-pyrimidin-6-one (CID 133138353) is 5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2-methyl-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-methyl-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-methyl-1H-pyrimidin-6-one is Cc1ncc(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-methyl-1H-pyrimidin-6-one?
The InChIKey is NIYDPIKBBQJFIC-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-13-20-8-16(19(25)21-13)7-18(24)23-11-15-5-6-17(12-23)22(10-15)9-14-3-2-4-14/h8,14-15,17H,2-7,9-12H2,1H3,(H,20,21,25)/t15-,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-methyl-1H-pyrimidin-6-one?
5-[2-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 344.46 g/mol, XLogP of 1.34, 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-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 133138353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).