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

C16H26N4O — CID 136995941

IUPAC2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
SMILESCCCNCc1cc(=O)[nH]c(C2CC3CCC(C2)N3C)n1
InChIInChI=1S/C16H26N4O/c1-3-6-17-10-12-9-15(21)19-16(18-12)11-7-13-4-5-14(8-11)20(13)2/h9,11,13-14,17H,3-8,10H2,1-2H3,(H,18,19,21)
InChIKeyZHWDQLSHMWIARW-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.61
Rot. Bonds5

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

2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-(propylaminomethyl)-1H-pyrimidin-6-one (PubChem CID 136995941) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-(propylaminomethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
PubChem CID136995941
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
SMILESCCCNCc1cc(=O)[nH]c(C2CC3CCC(C2)N3C)n1
InChIInChI=1S/C16H26N4O/c1-3-6-17-10-12-9-15(21)19-16(18-12)11-7-13-4-5-14(8-11)20(13)2/h9,11,13-14,17H,3-8,10H2,1-2H3,(H,18,19,21)
InChIKeyZHWDQLSHMWIARW-UHFFFAOYSA-N
XLogP1.61
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-(propylaminomethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-(propylaminomethyl)-1H-pyrimidin-6-one (CID 136995941) is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-(propylaminomethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-(propylaminomethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-(propylaminomethyl)-1H-pyrimidin-6-one is CCCNCc1cc(=O)[nH]c(C2CC3CCC(C2)N3C)n1.
What is the InChIKey of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-(propylaminomethyl)-1H-pyrimidin-6-one?
The InChIKey is ZHWDQLSHMWIARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-3-6-17-10-12-9-15(21)19-16(18-12)11-7-13-4-5-14(8-11)20(13)2/h9,11,13-14,17H,3-8,10H2,1-2H3,(H,18,19,21).
What are the key properties of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-(propylaminomethyl)-1H-pyrimidin-6-one?
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-(propylaminomethyl)-1H-pyrimidin-6-one has a molecular weight of 290.41 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-(propylaminomethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136995941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).