5-bromo-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one

C12H14BrN3O — CID 136870661

IUPAC5-bromo-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2C3C4CCC(C4)C23)c1Br
InChIInChI=1S/C12H14BrN3O/c13-9-11(14-4-15-12(9)17)16-10-7-5-1-2-6(3-5)8(7)10/h4-8,10H,1-3H2,(H2,14,15,16,17)
InChIKeyOTZQXCTYVUCNTH-UHFFFAOYSA-N
MW296.17 g/mol
LogP1.99
Rot. Bonds2

About 5-bromo-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one

5-bromo-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one (PubChem CID 136870661) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 5-bromo-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one
PubChem CID136870661
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name5-bromo-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2C3C4CCC(C4)C23)c1Br
InChIInChI=1S/C12H14BrN3O/c13-9-11(14-4-15-12(9)17)16-10-7-5-1-2-6(3-5)8(7)10/h4-8,10H,1-3H2,(H2,14,15,16,17)
InChIKeyOTZQXCTYVUCNTH-UHFFFAOYSA-N
XLogP1.99
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-(cyclooctylamino)-1H-pyrimidin-6-one
CID 136955958
5-bromo-4-[(3-methylcyclobutyl)amino]-1H-pyrimidin-6-one
CID 136957244
5-bromo-4-[(3,5-dimethylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136956825
5-bromo-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one
CID 137015423
5-bromo-4-[(2-propylcyclopropyl)amino]-1H-pyrimidin-6-one
CID 136870770
5-bromo-4-(piperidin-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136977748
2-chloro-N-(3-tricyclo[3.2.1.02,4]octanyl)-7H-purin-6-amine
CID 114096303
5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136956821
5-bromo-4-(2-cyclopropylpropylamino)-1H-pyrimidin-6-one
CID 136957174
4-(2-bicyclo[2.2.1]heptanylamino)-5-chloro-1H-pyrimidin-6-one
CID 136975932
5-bromo-4-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 136955885
5-bromo-4-[(3-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136786652

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one (CID 136870661) is 5-bromo-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2C3C4CCC(C4)C23)c1Br.
What is the InChIKey of 5-bromo-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one?
The InChIKey is OTZQXCTYVUCNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c13-9-11(14-4-15-12(9)17)16-10-7-5-1-2-6(3-5)8(7)10/h4-8,10H,1-3H2,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one?
5-bromo-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one has a molecular weight of 296.17 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136870661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).