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

C16H18ClN4OS- — CID 74982884

IUPAC[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-2-yl]methanol chloride
SMILESCc1nc(C#Cc2cnc(N3CCCCC3CO)nc2)cs1.[Cl-]
InChIInChI=1S/C16H18N4OS.ClH/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;1H/p-1
InChIKeyPUMWUFRVMGDNDV-UHFFFAOYSA-M
MW349.87 g/mol
LogP-1.00
Rot. Bonds2

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

[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-2-yl]methanol chloride (PubChem CID 74982884) has the molecular formula C16H18ClN4OS- and a molecular weight of 349.87 g/mol. Its IUPAC name is [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-2-yl]methanol chloride.

Molecular Properties

Compound Name[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-2-yl]methanol chloride
PubChem CID74982884
Molecular FormulaC16H18ClN4OS-
Molecular Weight349.87 g/mol
Exact Mass349.09
IUPAC Name[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-2-yl]methanol chloride
SMILESCc1nc(C#Cc2cnc(N3CCCCC3CO)nc2)cs1.[Cl-]
InChIInChI=1S/C16H18N4OS.ClH/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;1H/p-1
InChIKeyPUMWUFRVMGDNDV-UHFFFAOYSA-M
XLogP-1.00
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
CID 16662191
[1-[5-[2-(2-Methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol
CID 16662330
2-Methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole
CID 16662937
2-Methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole
CID 16662938
4-[[2-(Butylamino)-5-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 117849687
4-[2-[2-(Azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole
CID 16662410
2-Methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole
CID 16662412
2-Methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 16662411
[2-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methanol
CID 54760867
4-[5-(4-Methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]morpholine
CID 57833995
[1-[5-[2-(2-Methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]piperidin-2-yl]methanol
CID 58443451
[1-[5-(2-Methyl-1,3-thiazol-4-yl)pyrimidin-2-yl]piperidin-2-yl]methanol
CID 68216938

Frequently Asked Questions

What is the IUPAC name of [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-2-yl]methanol chloride?
The IUPAC name of [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-2-yl]methanol chloride (CID 74982884) is [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-2-yl]methanol chloride.
What is the SMILES notation for [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-2-yl]methanol chloride?
The canonical SMILES for [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-2-yl]methanol chloride is Cc1nc(C#Cc2cnc(N3CCCCC3CO)nc2)cs1.[Cl-].
What is the InChIKey of [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-2-yl]methanol chloride?
The InChIKey is PUMWUFRVMGDNDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N4OS.ClH/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;1H/p-1.
What are the key properties of [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-2-yl]methanol chloride?
[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-2-yl]methanol chloride has a molecular weight of 349.87 g/mol, XLogP of -1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-2-yl]methanol chloride is sourced from PubChem (CID 74982884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).