5-[[2,4-dimethyl-5-(2-prop-1-enoxyethyl)-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine

C16H23N4OS+ — CID 68613891

IUPAC5-[[2,4-dimethyl-5-(2-prop-1-enoxyethyl)-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine
SMILESCC=COCCc1sc(C)[n+](Cc2cnc(C)nc2N)c1C
InChIInChI=1S/C16H23N4OS/c1-5-7-21-8-6-15-11(2)20(13(4)22-15)10-14-9-18-12(3)19-16(14)17/h5,7,9H,6,8,10H2,1-4H3,(H2,17,18,19)/q+1
InChIKeyMHJQMUUOZFMFRW-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.47
Rot. Bonds6

About 5-[[2,4-dimethyl-5-(2-prop-1-enoxyethyl)-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine

5-[[2,4-dimethyl-5-(2-prop-1-enoxyethyl)-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine (PubChem CID 68613891) has the molecular formula C16H23N4OS+ and a molecular weight of 319.45 g/mol. Its IUPAC name is 5-[[2,4-dimethyl-5-(2-prop-1-enoxyethyl)-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[[2,4-dimethyl-5-(2-prop-1-enoxyethyl)-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine
PubChem CID68613891
Molecular FormulaC16H23N4OS+
Molecular Weight319.45 g/mol
Exact Mass319.16
IUPAC Name5-[[2,4-dimethyl-5-(2-prop-1-enoxyethyl)-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine
SMILESCC=COCCc1sc(C)[n+](Cc2cnc(C)nc2N)c1C
InChIInChI=1S/C16H23N4OS/c1-5-7-21-8-6-15-11(2)20(13(4)22-15)10-14-9-18-12(3)19-16(14)17/h5,7,9H,6,8,10H2,1-4H3,(H2,17,18,19)/q+1
InChIKeyMHJQMUUOZFMFRW-UHFFFAOYSA-N
XLogP2.47
TPSA64.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-dimethyl-5-(2-prop-1-enoxyethyl)-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 5-[[2,4-dimethyl-5-(2-prop-1-enoxyethyl)-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine (CID 68613891) is 5-[[2,4-dimethyl-5-(2-prop-1-enoxyethyl)-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 5-[[2,4-dimethyl-5-(2-prop-1-enoxyethyl)-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 5-[[2,4-dimethyl-5-(2-prop-1-enoxyethyl)-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine is CC=COCCc1sc(C)[n+](Cc2cnc(C)nc2N)c1C.
What is the InChIKey of 5-[[2,4-dimethyl-5-(2-prop-1-enoxyethyl)-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine?
The InChIKey is MHJQMUUOZFMFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N4OS/c1-5-7-21-8-6-15-11(2)20(13(4)22-15)10-14-9-18-12(3)19-16(14)17/h5,7,9H,6,8,10H2,1-4H3,(H2,17,18,19)/q+1.
What are the key properties of 5-[[2,4-dimethyl-5-(2-prop-1-enoxyethyl)-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine?
5-[[2,4-dimethyl-5-(2-prop-1-enoxyethyl)-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine has a molecular weight of 319.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-dimethyl-5-(2-prop-1-enoxyethyl)-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 68613891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).