4-[(cyclopropylamino)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

C16H24N4O — CID 136995943

IUPAC4-[(cyclopropylamino)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCN1C2CCC1CC(c1nc(CNC3CC3)cc(=O)[nH]1)C2
InChIInChI=1S/C16H24N4O/c1-20-13-4-5-14(20)7-10(6-13)16-18-12(8-15(21)19-16)9-17-11-2-3-11/h8,10-11,13-14,17H,2-7,9H2,1H3,(H,18,19,21)
InChIKeyTXHJUMGTDJKNMF-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.36
Rot. Bonds4

About 4-[(cyclopropylamino)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

4-[(cyclopropylamino)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (PubChem CID 136995943) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-[(cyclopropylamino)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(cyclopropylamino)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
PubChem CID136995943
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name4-[(cyclopropylamino)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCN1C2CCC1CC(c1nc(CNC3CC3)cc(=O)[nH]1)C2
InChIInChI=1S/C16H24N4O/c1-20-13-4-5-14(20)7-10(6-13)16-18-12(8-15(21)19-16)9-17-11-2-3-11/h8,10-11,13-14,17H,2-7,9H2,1H3,(H,18,19,21)
InChIKeyTXHJUMGTDJKNMF-UHFFFAOYSA-N
XLogP1.36
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(cyclopropylamino)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(cyclopropylamino)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (CID 136995943) is 4-[(cyclopropylamino)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(cyclopropylamino)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(cyclopropylamino)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is CN1C2CCC1CC(c1nc(CNC3CC3)cc(=O)[nH]1)C2.
What is the InChIKey of 4-[(cyclopropylamino)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The InChIKey is TXHJUMGTDJKNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-20-13-4-5-14(20)7-10(6-13)16-18-12(8-15(21)19-16)9-17-11-2-3-11/h8,10-11,13-14,17H,2-7,9H2,1H3,(H,18,19,21).
What are the key properties of 4-[(cyclopropylamino)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
4-[(cyclopropylamino)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one has a molecular weight of 288.39 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclopropylamino)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136995943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).