2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide

C14H20Br2N4O — CID 10802

IUPAC2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide
SMILESBr.Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1.[Br-]
InChIInChI=1S/C14H19N4O.2BrH/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15;;/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17);2*1H/q+1;;/p-1
InChIKeyDMVBWVASDWGFNH-UHFFFAOYSA-M
MW420.15 g/mol
LogP-1.87
Rot. Bonds4

About 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide

2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide (PubChem CID 10802) has the molecular formula C14H20Br2N4O and a molecular weight of 420.15 g/mol. Its IUPAC name is 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide.

Molecular Properties

Compound Name2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide
PubChem CID10802
Molecular FormulaC14H20Br2N4O
Molecular Weight420.15 g/mol
Exact Mass418.00
IUPAC Name2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide
SMILESBr.Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1.[Br-]
InChIInChI=1S/C14H19N4O.2BrH/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15;;/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17);2*1H/q+1;;/p-1
InChIKeyDMVBWVASDWGFNH-UHFFFAOYSA-M
XLogP-1.87
TPSA75.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.15
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Amprolium Hydrochloride
CID 8732
Amprolium
CID 73341
1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium
CID 10803
Amprolium ion
CID 2178
Trans-4-{[2-(Butylamino)-5-(Pyridin-2-Yl)pyrimidin-4-Yl]amino}cyclohexanol
CID 71819732
3-[[2-(Butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol
CID 72793042
4-[[2-(Butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]butan-1-ol
CID 72793043
4-[[2-(Butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72792907
4-[[2-(Butylamino)-5-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72792909
4-[[2-(Butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72793607
4-(4-Methylpiperazin-1-yl)-6-pyridin-4-ylpyrimidin-2-amine
CID 25129881
4-[[2-(Butylamino)-5-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72792563

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide?
The IUPAC name of 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide (CID 10802) is 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide.
What is the SMILES notation for 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide?
The canonical SMILES for 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide is Br.Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1.[Br-].
What is the InChIKey of 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide?
The InChIKey is DMVBWVASDWGFNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N4O.2BrH/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15;;/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17);2*1H/q+1;;/p-1.
What are the key properties of 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide?
2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide has a molecular weight of 420.15 g/mol, XLogP of -1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide is sourced from PubChem (CID 10802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).