5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one

C13H20BrN3O2 — CID 136956788

IUPAC5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESCC1(C)CCC(O)(CNc2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C13H20BrN3O2/c1-12(2)3-5-13(19,6-4-12)7-15-10-9(14)11(18)17-8-16-10/h8,19H,3-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyIQAXLXFHKLCMQK-UHFFFAOYSA-N
MW330.23 g/mol
LogP2.28
Rot. Bonds3

About 5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one

5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136956788) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136956788
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESCC1(C)CCC(O)(CNc2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C13H20BrN3O2/c1-12(2)3-5-13(19,6-4-12)7-15-10-9(14)11(18)17-8-16-10/h8,19H,3-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyIQAXLXFHKLCMQK-UHFFFAOYSA-N
XLogP2.28
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one (CID 136956788) is 5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one is CC1(C)CCC(O)(CNc2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of 5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is IQAXLXFHKLCMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-12(2)3-5-13(19,6-4-12)7-15-10-9(14)11(18)17-8-16-10/h8,19H,3-7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 330.23 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).