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

C11H16BrN3O2 — CID 136956559

IUPAC5-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(CO)CCCCC2)c1Br
InChIInChI=1S/C11H16BrN3O2/c12-8-9(13-7-14-10(8)17)15-11(6-16)4-2-1-3-5-11/h7,16H,1-6H2,(H2,13,14,15,17)
InChIKeyLAUQSPNVBFOUBC-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.64
Rot. Bonds3

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

5-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one (PubChem CID 136956559) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
PubChem CID136956559
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name5-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(CO)CCCCC2)c1Br
InChIInChI=1S/C11H16BrN3O2/c12-8-9(13-7-14-10(8)17)15-11(6-16)4-2-1-3-5-11/h7,16H,1-6H2,(H2,13,14,15,17)
InChIKeyLAUQSPNVBFOUBC-UHFFFAOYSA-N
XLogP1.64
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.64
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-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one (CID 136956559) is 5-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2(CO)CCCCC2)c1Br.
What is the InChIKey of 5-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one?
The InChIKey is LAUQSPNVBFOUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c12-8-9(13-7-14-10(8)17)15-11(6-16)4-2-1-3-5-11/h7,16H,1-6H2,(H2,13,14,15,17).
What are the key properties of 5-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one?
5-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one has a molecular weight of 302.17 g/mol, XLogP of 1.64, 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)cyclohexyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).