2-methyl-5-(1,3,4-thiadiazol-3-ium-3-ylmethyl)pyrimidin-4-amine;bromide;hydrobromide

C8H11Br2N5S — CID 163921839

IUPAC2-methyl-5-(1,3,4-thiadiazol-3-ium-3-ylmethyl)pyrimidin-4-amine;bromide;hydrobromide
SMILESBr.Cc1ncc(C[n+]2cscn2)c(N)n1.[Br-]
InChIInChI=1S/C8H10N5S.2BrH/c1-6-10-2-7(8(9)12-6)3-13-5-14-4-11-13;;/h2,4-5H,3H2,1H3,(H2,9,10,12);2*1H/q+1;;/p-1
InChIKeyRBBGLMFXNAWUJD-UHFFFAOYSA-M
MW369.09 g/mol
LogP-2.26
Rot. Bonds2

About 2-methyl-5-(1,3,4-thiadiazol-3-ium-3-ylmethyl)pyrimidin-4-amine;bromide;hydrobromide

2-methyl-5-(1,3,4-thiadiazol-3-ium-3-ylmethyl)pyrimidin-4-amine;bromide;hydrobromide (PubChem CID 163921839) has the molecular formula C8H11Br2N5S and a molecular weight of 369.09 g/mol. Its IUPAC name is 2-methyl-5-(1,3,4-thiadiazol-3-ium-3-ylmethyl)pyrimidin-4-amine;bromide;hydrobromide.

Molecular Properties

Compound Name2-methyl-5-(1,3,4-thiadiazol-3-ium-3-ylmethyl)pyrimidin-4-amine;bromide;hydrobromide
PubChem CID163921839
Molecular FormulaC8H11Br2N5S
Molecular Weight369.09 g/mol
Exact Mass366.91
IUPAC Name2-methyl-5-(1,3,4-thiadiazol-3-ium-3-ylmethyl)pyrimidin-4-amine;bromide;hydrobromide
SMILESBr.Cc1ncc(C[n+]2cscn2)c(N)n1.[Br-]
InChIInChI=1S/C8H10N5S.2BrH/c1-6-10-2-7(8(9)12-6)3-13-5-14-4-11-13;;/h2,4-5H,3H2,1H3,(H2,9,10,12);2*1H/q+1;;/p-1
InChIKeyRBBGLMFXNAWUJD-UHFFFAOYSA-M
XLogP-2.26
TPSA68.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.09
LogP ≤ 5-2.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[(5-phenyl-1,3,4-thiadiazol-3-ium-3-yl)methyl]pyrimidin-4-amine
CID 163502650
5-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanylmethyl]-2-methylpyrimidin-4-amine
CID 121015810
5-ethyl-2-methylpyrimidin-4-amine
CID 22978191
ethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine
CID 176696031
2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride
CID 44890109
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bromide;chloride
CID 21115019
5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide
CID 175639552
(1R)-1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethane-1,2-diol bromide
CID 175639566
bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride
CID 19008582
trisodium;(4-amino-2-methylpyrimidin-5-yl)methanol;hydride
CID 173304149
2-(4-amino-2-methylpyrimidin-5-yl)ethanol
CID 129317411
5-(ethoxymethyl)-2-methylpyrimidin-4-amine;hydrochloride
CID 159577118

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1,3,4-thiadiazol-3-ium-3-ylmethyl)pyrimidin-4-amine;bromide;hydrobromide?
The IUPAC name of 2-methyl-5-(1,3,4-thiadiazol-3-ium-3-ylmethyl)pyrimidin-4-amine;bromide;hydrobromide (CID 163921839) is 2-methyl-5-(1,3,4-thiadiazol-3-ium-3-ylmethyl)pyrimidin-4-amine;bromide;hydrobromide.
What is the SMILES notation for 2-methyl-5-(1,3,4-thiadiazol-3-ium-3-ylmethyl)pyrimidin-4-amine;bromide;hydrobromide?
The canonical SMILES for 2-methyl-5-(1,3,4-thiadiazol-3-ium-3-ylmethyl)pyrimidin-4-amine;bromide;hydrobromide is Br.Cc1ncc(C[n+]2cscn2)c(N)n1.[Br-].
What is the InChIKey of 2-methyl-5-(1,3,4-thiadiazol-3-ium-3-ylmethyl)pyrimidin-4-amine;bromide;hydrobromide?
The InChIKey is RBBGLMFXNAWUJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10N5S.2BrH/c1-6-10-2-7(8(9)12-6)3-13-5-14-4-11-13;;/h2,4-5H,3H2,1H3,(H2,9,10,12);2*1H/q+1;;/p-1.
What are the key properties of 2-methyl-5-(1,3,4-thiadiazol-3-ium-3-ylmethyl)pyrimidin-4-amine;bromide;hydrobromide?
2-methyl-5-(1,3,4-thiadiazol-3-ium-3-ylmethyl)pyrimidin-4-amine;bromide;hydrobromide has a molecular weight of 369.09 g/mol, XLogP of -2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1,3,4-thiadiazol-3-ium-3-ylmethyl)pyrimidin-4-amine;bromide;hydrobromide is sourced from PubChem (CID 163921839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).