5-bromo-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one

C10H16BrN3O3 — CID 137011802

IUPAC5-bromo-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
SMILESCOCCC(C)(O)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H16BrN3O3/c1-10(16,3-4-17-2)5-12-8-7(11)9(15)14-6-13-8/h6,16H,3-5H2,1-2H3,(H2,12,13,14,15)
InChIKeyDWGVEAQAIYKBCS-UHFFFAOYSA-N
MW306.16 g/mol
LogP0.73
Rot. Bonds6

About 5-bromo-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one (PubChem CID 137011802) has the molecular formula C10H16BrN3O3 and a molecular weight of 306.16 g/mol. Its IUPAC name is 5-bromo-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
PubChem CID137011802
Molecular FormulaC10H16BrN3O3
Molecular Weight306.16 g/mol
Exact Mass305.04
IUPAC Name5-bromo-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
SMILESCOCCC(C)(O)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H16BrN3O3/c1-10(16,3-4-17-2)5-12-8-7(11)9(15)14-6-13-8/h6,16H,3-5H2,1-2H3,(H2,12,13,14,15)
InChIKeyDWGVEAQAIYKBCS-UHFFFAOYSA-N
XLogP0.73
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136675560
5-bromo-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136675571
5-bromo-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703838
5-bromo-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723597
5-bromo-4-[(3-ethyl-2-hydroxypentyl)amino]-1H-pyrimidin-6-one
CID 136817759
5-bromo-4-[(2-hydroxy-2-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136819387
5-bromo-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136857351
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136864249
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
CID 136864252
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136864253
5-chloro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
CID 136864254
5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871936

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one (CID 137011802) is 5-bromo-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one is COCCC(C)(O)CNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is DWGVEAQAIYKBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O3/c1-10(16,3-4-17-2)5-12-8-7(11)9(15)14-6-13-8/h6,16H,3-5H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 5-bromo-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 306.16 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137011802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).