ethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine

C14H23N4S+ — CID 176696031

IUPACethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine
SMILESCC.CCc1sc[n+](Cc2cnc(C)nc2N)c1C
InChIInChI=1S/C12H17N4S.C2H6/c1-4-11-8(2)16(7-17-11)6-10-5-14-9(3)15-12(10)13;1-2/h5,7H,4,6H2,1-3H3,(H2,13,14,15);1-2H3/q+1;
InChIKeyLIBGUVFWDCTULX-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.66
Rot. Bonds3

About ethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine

ethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine (PubChem CID 176696031) has the molecular formula C14H23N4S+ and a molecular weight of 279.43 g/mol. Its IUPAC name is ethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Nameethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine
PubChem CID176696031
Molecular FormulaC14H23N4S+
Molecular Weight279.43 g/mol
Exact Mass279.16
IUPAC Nameethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine
SMILESCC.CCc1sc[n+](Cc2cnc(C)nc2N)c1C
InChIInChI=1S/C12H17N4S.C2H6/c1-4-11-8(2)16(7-17-11)6-10-5-14-9(3)15-12(10)13;1-2/h5,7H,4,6H2,1-3H3,(H2,13,14,15);1-2H3/q+1;
InChIKeyLIBGUVFWDCTULX-UHFFFAOYSA-N
XLogP2.66
TPSA55.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride
CID 19008582
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride
CID 6202
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-(113C)methyl-(4,5-13C2)1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride
CID 71752511
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bromide;chloride
CID 21115019
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;hydron;hydrochloride
CID 174921911
bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde
CID 175057474
5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide
CID 175639552
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride
CID 21116077
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dihydrogen phosphate
CID 6453587
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid
CID 175115357
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl-phosphonooxyphosphinic acid
CID 87483975
2-methyl-5-[[4-methyl-5-[2-(N-methylanilino)ethyl]-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine
CID 167256267

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of ethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine (CID 176696031) is ethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for ethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for ethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine is CC.CCc1sc[n+](Cc2cnc(C)nc2N)c1C.
What is the InChIKey of ethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine?
The InChIKey is LIBGUVFWDCTULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N4S.C2H6/c1-4-11-8(2)16(7-17-11)6-10-5-14-9(3)15-12(10)13;1-2/h5,7H,4,6H2,1-3H3,(H2,13,14,15);1-2H3/q+1;.
What are the key properties of ethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine?
ethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine has a molecular weight of 279.43 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 176696031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).