5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one

C12H18BrN3O2 — CID 136956879

IUPAC5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCCCC2CO)c1Br
InChIInChI=1S/C12H18BrN3O2/c13-10-11(15-7-16-12(10)18)14-5-8-3-1-2-4-9(8)6-17/h7-9,17H,1-6H2,(H2,14,15,16,18)
InChIKeyJAFLWOREWYWDDI-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.74
Rot. Bonds4

About 5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one

5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one (PubChem CID 136956879) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one
PubChem CID136956879
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCCCC2CO)c1Br
InChIInChI=1S/C12H18BrN3O2/c13-10-11(15-7-16-12(10)18)14-5-8-3-1-2-4-9(8)6-17/h7-9,17H,1-6H2,(H2,14,15,16,18)
InChIKeyJAFLWOREWYWDDI-UHFFFAOYSA-N
XLogP1.74
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(piperidin-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136977748
5-bromo-4-(oxan-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136956337
5-bromo-4-(oxolan-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136956018
5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136956821
5-bromo-4-[(3-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136786652
5-bromo-4-(cyclooctylamino)-1H-pyrimidin-6-one
CID 136955958
5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823717
5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one
CID 136971931
5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136746838
5-bromo-4-(2-cyclopropylpropylamino)-1H-pyrimidin-6-one
CID 136957174
5-bromo-4-[(1-methylcyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136857191
5-bromo-4-(2-pyrrolidin-1-ylethylamino)-1H-pyrimidin-6-one
CID 136956545

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one (CID 136956879) is 5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCCCC2CO)c1Br.
What is the InChIKey of 5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one?
The InChIKey is JAFLWOREWYWDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c13-10-11(15-7-16-12(10)18)14-5-8-3-1-2-4-9(8)6-17/h7-9,17H,1-6H2,(H2,14,15,16,18).
What are the key properties of 5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one has a molecular weight of 316.20 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).