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

C12H18BrN3O2 — CID 136956756

IUPAC5-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESCC1CCC(O)(CNc2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C12H18BrN3O2/c1-8-2-4-12(18,5-3-8)6-14-10-9(13)11(17)16-7-15-10/h7-8,18H,2-6H2,1H3,(H2,14,15,16,17)
InChIKeyJXMQKQGPIJTYET-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.89
Rot. Bonds3

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

5-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136956756) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 5-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136956756
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name5-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESCC1CCC(O)(CNc2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C12H18BrN3O2/c1-8-2-4-12(18,5-3-8)6-14-10-9(13)11(17)16-7-15-10/h7-8,18H,2-6H2,1H3,(H2,14,15,16,17)
InChIKeyJXMQKQGPIJTYET-UHFFFAOYSA-N
XLogP1.89
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.89
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-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one (CID 136956756) is 5-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one is CC1CCC(O)(CNc2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of 5-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is JXMQKQGPIJTYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-8-2-4-12(18,5-3-8)6-14-10-9(13)11(17)16-7-15-10/h7-8,18H,2-6H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 316.20 g/mol, XLogP of 1.89, 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-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).