[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]piperidin-2-yl]methanol

C16H19N4OS+ — CID 58443451

IUPAC[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]piperidin-2-yl]methanol
SMILESCc1nc(C#Cc2cnc(N3CCCCC3CO)[nH+]c2)cs1
InChIInChI=1S/C16H18N4OS/c1-12-19-14(11-22-12)6-5-13-8-17-16(18-9-13)20-7-3-2-4-15(20)10-21/h8-9,11,15,21H,2-4,7,10H2,1H3/p+1
InChIKeyVXKIFAUGABLDRU-UHFFFAOYSA-O
MW315.42 g/mol
LogP1.41
Rot. Bonds2

About [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]piperidin-2-yl]methanol

[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]piperidin-2-yl]methanol (PubChem CID 58443451) has the molecular formula C16H19N4OS+ and a molecular weight of 315.42 g/mol. Its IUPAC name is [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]piperidin-2-yl]methanol
PubChem CID58443451
Molecular FormulaC16H19N4OS+
Molecular Weight315.42 g/mol
Exact Mass315.13
IUPAC Name[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]piperidin-2-yl]methanol
SMILESCc1nc(C#Cc2cnc(N3CCCCC3CO)[nH+]c2)cs1
InChIInChI=1S/C16H18N4OS/c1-12-19-14(11-22-12)6-5-13-8-17-16(18-9-13)20-7-3-2-4-15(20)10-21/h8-9,11,15,21H,2-4,7,10H2,1H3/p+1
InChIKeyVXKIFAUGABLDRU-UHFFFAOYSA-O
XLogP1.41
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-2-yl]methanol chloride
CID 74982884
4-[2-(6-cyclohexyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;hydrochloride
CID 16663136
4-[2-[6-(8-azabicyclo[3.2.1]octan-8-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole
CID 140599820
4-[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
CID 16662328
3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-pyridinyl]prop-2-yn-1-ol
CID 11608542
4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole;N-butan-2-yl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine;2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[2-[(1S)-1-phenylethoxy]pyrimidin-5-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol
CID 159340748
[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-2-yl]methanol
CID 112726024
2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole
CID 16662881
[1-(2-methylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 62770947
[1-(1-methylimidazol-2-yl)piperidin-2-yl]methanol
CID 62133846
[1-(6-amino-2-methylpyrimidin-4-yl)piperidin-2-yl]methanol
CID 80794563
[1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol
CID 116635708

Frequently Asked Questions

What is the IUPAC name of [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]piperidin-2-yl]methanol?
The IUPAC name of [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]piperidin-2-yl]methanol (CID 58443451) is [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]piperidin-2-yl]methanol.
What is the SMILES notation for [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]piperidin-2-yl]methanol?
The canonical SMILES for [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]piperidin-2-yl]methanol is Cc1nc(C#Cc2cnc(N3CCCCC3CO)[nH+]c2)cs1.
What is the InChIKey of [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]piperidin-2-yl]methanol?
The InChIKey is VXKIFAUGABLDRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N4OS/c1-12-19-14(11-22-12)6-5-13-8-17-16(18-9-13)20-7-3-2-4-15(20)10-21/h8-9,11,15,21H,2-4,7,10H2,1H3/p+1.
What are the key properties of [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]piperidin-2-yl]methanol?
[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]piperidin-2-yl]methanol has a molecular weight of 315.42 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]piperidin-2-yl]methanol is sourced from PubChem (CID 58443451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).