5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one

C12H18BrN3O2 — CID 136975432

IUPAC5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one
SMILESCC1CCC(CO)(Nc2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C12H18BrN3O2/c1-8-2-4-12(6-17,5-3-8)16-10-9(13)11(18)15-7-14-10/h7-8,17H,2-6H2,1H3,(H2,14,15,16,18)
InChIKeyJLXGVZCRKMPBSL-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.89
Rot. Bonds3

About 5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one

5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one (PubChem CID 136975432) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one
PubChem CID136975432
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one
SMILESCC1CCC(CO)(Nc2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C12H18BrN3O2/c1-8-2-4-12(6-17,5-3-8)16-10-9(13)11(18)15-7-14-10/h7-8,17H,2-6H2,1H3,(H2,14,15,16,18)
InChIKeyJLXGVZCRKMPBSL-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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Related Compounds

4-[[1-(chloromethyl)-4-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136990250
4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136975443
4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one
CID 114437226
5-bromo-4-[(3-methylcyclobutyl)amino]-1H-pyrimidin-6-one
CID 136957244
6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 62525326
5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730479
1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 136972256
5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one
CID 136956879
[1-[(5-iodopyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol
CID 66341480
[1-[(2,5-dichloropyrimidin-4-yl)amino]-4-methylcyclohexyl]methanol
CID 79633029
5-bromo-4-[(3-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136786652
5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyridazin-6-one
CID 80747439

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one (CID 136975432) is 5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one is CC1CCC(CO)(Nc2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of 5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one?
The InChIKey is JLXGVZCRKMPBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-8-2-4-12(6-17,5-3-8)16-10-9(13)11(18)15-7-14-10/h7-8,17H,2-6H2,1H3,(H2,14,15,16,18).
What are the key properties of 5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one?
5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-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-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).