2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]-4,6-dimethylpyrimidine

C19H21N3S — CID 170363955

IUPAC2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(N2CCC(c3csc4ccccc34)CC2)n1
InChIInChI=1S/C19H21N3S/c1-13-11-14(2)21-19(20-13)22-9-7-15(8-10-22)17-12-23-18-6-4-3-5-16(17)18/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyLFDTXHXAZIHKQL-UHFFFAOYSA-N
MW323.47 g/mol
LogP4.69
Rot. Bonds2

About 2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]-4,6-dimethylpyrimidine

2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]-4,6-dimethylpyrimidine (PubChem CID 170363955) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]-4,6-dimethylpyrimidine
PubChem CID170363955
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(N2CCC(c3csc4ccccc34)CC2)n1
InChIInChI=1S/C19H21N3S/c1-13-11-14(2)21-19(20-13)22-9-7-15(8-10-22)17-12-23-18-6-4-3-5-16(17)18/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyLFDTXHXAZIHKQL-UHFFFAOYSA-N
XLogP4.69
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]-4,6-dimethylpyrimidine (CID 170363955) is 2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(N2CCC(c3csc4ccccc34)CC2)n1.
What is the InChIKey of 2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]-4,6-dimethylpyrimidine?
The InChIKey is LFDTXHXAZIHKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-13-11-14(2)21-19(20-13)22-9-7-15(8-10-22)17-12-23-18-6-4-3-5-16(17)18/h3-6,11-12,15H,7-10H2,1-2H3.
What are the key properties of 2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]-4,6-dimethylpyrimidine?
2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]-4,6-dimethylpyrimidine has a molecular weight of 323.47 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-3-yl)piperidin-1-yl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 170363955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).