4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine

C15H21ClN3S+ — CID 2566107

IUPAC4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(C[NH+]3CCC(C)CC3)nc(Cl)c2c1C
InChIInChI=1S/C15H20ClN3S/c1-9-4-6-19(7-5-9)8-12-17-14(16)13-10(2)11(3)20-15(13)18-12/h9H,4-8H2,1-3H3/p+1
InChIKeyRJVGAHBYZTUEIS-UHFFFAOYSA-O
MW310.87 g/mol
LogP2.78
Rot. Bonds2

About 4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine

4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine (PubChem CID 2566107) has the molecular formula C15H21ClN3S+ and a molecular weight of 310.87 g/mol. Its IUPAC name is 4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine
PubChem CID2566107
Molecular FormulaC15H21ClN3S+
Molecular Weight310.87 g/mol
Exact Mass310.11
IUPAC Name4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(C[NH+]3CCC(C)CC3)nc(Cl)c2c1C
InChIInChI=1S/C15H20ClN3S/c1-9-4-6-19(7-5-9)8-12-17-14(16)13-10(2)11(3)20-15(13)18-12/h9H,4-8H2,1-3H3/p+1
InChIKeyRJVGAHBYZTUEIS-UHFFFAOYSA-O
XLogP2.78
TPSA30.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine (CID 2566107) is 4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine is Cc1sc2nc(C[NH+]3CCC(C)CC3)nc(Cl)c2c1C.
What is the InChIKey of 4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine?
The InChIKey is RJVGAHBYZTUEIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20ClN3S/c1-9-4-6-19(7-5-9)8-12-17-14(16)13-10(2)11(3)20-15(13)18-12/h9H,4-8H2,1-3H3/p+1.
What are the key properties of 4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine?
4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine has a molecular weight of 310.87 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2566107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).