5-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one

C11H16BrN3O3 — CID 136999432

IUPAC5-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
SMILESCN(CC1(O)CCOCC1)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H16BrN3O3/c1-15(6-11(17)2-4-18-5-3-11)9-8(12)10(16)14-7-13-9/h7,17H,2-6H2,1H3,(H,13,14,16)
InChIKeyPPQFCKPCSRAXOO-UHFFFAOYSA-N
MW318.17 g/mol
LogP0.51
Rot. Bonds3

About 5-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one

5-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one (PubChem CID 136999432) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is 5-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
PubChem CID136999432
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Name5-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
SMILESCN(CC1(O)CCOCC1)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H16BrN3O3/c1-15(6-11(17)2-4-18-5-3-11)9-8(12)10(16)14-7-13-9/h7,17H,2-6H2,1H3,(H,13,14,16)
InChIKeyPPQFCKPCSRAXOO-UHFFFAOYSA-N
XLogP0.51
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136675571
5-bromo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136723606
5-bromo-4-(3-hydroxy-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749161
5-bromo-4-[(2-ethyl-2-hydroxybutyl)amino]-1H-pyrimidin-6-one
CID 136956753
5-bromo-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136956948
4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136956949
5-bromo-4-(3-hydroxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136958109
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136981162
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136981164
5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136981165
4-[(4-hydroxyoxan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136994012
5-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136999433

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one (CID 136999432) is 5-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one is CN(CC1(O)CCOCC1)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one?
The InChIKey is PPQFCKPCSRAXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-15(6-11(17)2-4-18-5-3-11)9-8(12)10(16)14-7-13-9/h7,17H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 5-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one has a molecular weight of 318.17 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136999432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).