5-(4-chlorophenyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)thieno[2,3-d]pyrimidin-4-amine

C19H22ClN4S+ — CID 2421820

IUPAC5-(4-chlorophenyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2scc(-c3ccc(Cl)cc3)c12)C1CC[NH+](C)CC1
InChIInChI=1S/C19H21ClN4S/c1-23-9-7-15(8-10-23)24(2)18-17-16(11-25-19(17)22-12-21-18)13-3-5-14(20)6-4-13/h3-6,11-12,15H,7-10H2,1-2H3/p+1
InChIKeyIYOAEBAARGYYSQ-UHFFFAOYSA-O
MW373.93 g/mol
LogP3.12
Rot. Bonds3

About 5-(4-chlorophenyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)thieno[2,3-d]pyrimidin-4-amine

5-(4-chlorophenyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 2421820) has the molecular formula C19H22ClN4S+ and a molecular weight of 373.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID2421820
Molecular FormulaC19H22ClN4S+
Molecular Weight373.93 g/mol
Exact Mass373.12
IUPAC Name5-(4-chlorophenyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2scc(-c3ccc(Cl)cc3)c12)C1CC[NH+](C)CC1
InChIInChI=1S/C19H21ClN4S/c1-23-9-7-15(8-10-23)24(2)18-17-16(11-25-19(17)22-12-21-18)13-3-5-14(20)6-4-13/h3-6,11-12,15H,7-10H2,1-2H3/p+1
InChIKeyIYOAEBAARGYYSQ-UHFFFAOYSA-O
XLogP3.12
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-chlorophenyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)thieno[2,3-d]pyrimidin-4-amine (CID 2421820) is 5-(4-chlorophenyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-chlorophenyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)thieno[2,3-d]pyrimidin-4-amine is CN(c1ncnc2scc(-c3ccc(Cl)cc3)c12)C1CC[NH+](C)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is IYOAEBAARGYYSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21ClN4S/c1-23-9-7-15(8-10-23)24(2)18-17-16(11-25-19(17)22-12-21-18)13-3-5-14(20)6-4-13/h3-6,11-12,15H,7-10H2,1-2H3/p+1.
What are the key properties of 5-(4-chlorophenyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)thieno[2,3-d]pyrimidin-4-amine?
5-(4-chlorophenyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 373.93 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 2421820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).