4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one

C14H21BrN4O — CID 136977712

IUPAC4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one
SMILESCCCN(c1nc[nH]c(=O)c1Br)C1CC2CCC(C1)N2
InChIInChI=1S/C14H21BrN4O/c1-2-5-19(13-12(15)14(20)17-8-16-13)11-6-9-3-4-10(7-11)18-9/h8-11,18H,2-7H2,1H3,(H,16,17,20)
InChIKeyMMNSEFORUKPUOL-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.03
Rot. Bonds4

About 4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one

4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136977712) has the molecular formula C14H21BrN4O and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one
PubChem CID136977712
Molecular FormulaC14H21BrN4O
Molecular Weight341.25 g/mol
Exact Mass340.09
IUPAC Name4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one
SMILESCCCN(c1nc[nH]c(=O)c1Br)C1CC2CCC(C1)N2
InChIInChI=1S/C14H21BrN4O/c1-2-5-19(13-12(15)14(20)17-8-16-13)11-6-9-3-4-10(7-11)18-9/h8-11,18H,2-7H2,1H3,(H,16,17,20)
InChIKeyMMNSEFORUKPUOL-UHFFFAOYSA-N
XLogP2.03
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-bromo-4-[cyclopropyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136970733
N-(5-bromo-3-methyl-2-pyridinyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 79717810
4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972588
5-chloro-4-[cyclopropyl(propyl)amino]-1H-pyrimidin-6-one
CID 136970750
4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one
CID 136978631
N-propyl-N-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-amine
CID 61232894
5-amino-4-[propyl(pyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136989336
2-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]pyridine-3-carboxamide
CID 61232537
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-cyclopentylamino]acetamide
CID 136971088
N-(3-nitro-2-pyridinyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61232892
N-(5-chloro-3-fluoro-2-pyridinyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 79728362
N-propyl-N-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-amine
CID 61232893

Frequently Asked Questions

What is the IUPAC name of 4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one (CID 136977712) is 4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one is CCCN(c1nc[nH]c(=O)c1Br)C1CC2CCC(C1)N2.
What is the InChIKey of 4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is MMNSEFORUKPUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O/c1-2-5-19(13-12(15)14(20)17-8-16-13)11-6-9-3-4-10(7-11)18-9/h8-11,18H,2-7H2,1H3,(H,16,17,20).
What are the key properties of 4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one?
4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 341.25 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136977712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).