4-[5-(4-chlorophenyl)thiophen-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine

C23H27ClN4S — CID 53326402

IUPAC4-[5-(4-chlorophenyl)thiophen-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
SMILESCC1(C)CC(Nc2nccc(-c3ccc(-c4ccc(Cl)cc4)s3)n2)CC(C)(C)N1
InChIInChI=1S/C23H27ClN4S/c1-22(2)13-17(14-23(3,4)28-22)26-21-25-12-11-18(27-21)20-10-9-19(29-20)15-5-7-16(24)8-6-15/h5-12,17,28H,13-14H2,1-4H3,(H,25,26,27)
InChIKeyLAHPSXBSTPZZAU-UHFFFAOYSA-N
MW427.02 g/mol
LogP6.25
Rot. Bonds4

About 4-[5-(4-chlorophenyl)thiophen-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine

4-[5-(4-chlorophenyl)thiophen-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 53326402) has the molecular formula C23H27ClN4S and a molecular weight of 427.02 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)thiophen-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)thiophen-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
PubChem CID53326402
Molecular FormulaC23H27ClN4S
Molecular Weight427.02 g/mol
Exact Mass426.16
IUPAC Name4-[5-(4-chlorophenyl)thiophen-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
SMILESCC1(C)CC(Nc2nccc(-c3ccc(-c4ccc(Cl)cc4)s3)n2)CC(C)(C)N1
InChIInChI=1S/C23H27ClN4S/c1-22(2)13-17(14-23(3,4)28-22)26-21-25-12-11-18(27-21)20-10-9-19(29-20)15-5-7-16(24)8-6-15/h5-12,17,28H,13-14H2,1-4H3,(H,25,26,27)
InChIKeyLAHPSXBSTPZZAU-UHFFFAOYSA-N
XLogP6.25
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.02
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)thiophen-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[5-(4-chlorophenyl)thiophen-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine (CID 53326402) is 4-[5-(4-chlorophenyl)thiophen-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(4-chlorophenyl)thiophen-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-(4-chlorophenyl)thiophen-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine is CC1(C)CC(Nc2nccc(-c3ccc(-c4ccc(Cl)cc4)s3)n2)CC(C)(C)N1.
What is the InChIKey of 4-[5-(4-chlorophenyl)thiophen-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine?
The InChIKey is LAHPSXBSTPZZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4S/c1-22(2)13-17(14-23(3,4)28-22)26-21-25-12-11-18(27-21)20-10-9-19(29-20)15-5-7-16(24)8-6-15/h5-12,17,28H,13-14H2,1-4H3,(H,25,26,27).
What are the key properties of 4-[5-(4-chlorophenyl)thiophen-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine?
4-[5-(4-chlorophenyl)thiophen-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 427.02 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)thiophen-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 53326402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).