4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C24H30N4OS — CID 4561483

IUPAC4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCCOc1ccc(CN2CCN(c3ncnc4sc5c(c34)CC(C)CC5)CC2)cc1
InChIInChI=1S/C24H30N4OS/c1-3-29-19-7-5-18(6-8-19)15-27-10-12-28(13-11-27)23-22-20-14-17(2)4-9-21(20)30-24(22)26-16-25-23/h5-8,16-17H,3-4,9-15H2,1-2H3
InChIKeyXRYZMMZKYNLGTF-UHFFFAOYSA-N
MW422.60 g/mol
LogP4.54
Rot. Bonds5

About 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 4561483) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID4561483
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCCOc1ccc(CN2CCN(c3ncnc4sc5c(c34)CC(C)CC5)CC2)cc1
InChIInChI=1S/C24H30N4OS/c1-3-29-19-7-5-18(6-8-19)15-27-10-12-28(13-11-27)23-22-20-14-17(2)4-9-21(20)30-24(22)26-16-25-23/h5-8,16-17H,3-4,9-15H2,1-2H3
InChIKeyXRYZMMZKYNLGTF-UHFFFAOYSA-N
XLogP4.54
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 4561483) is 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CCOc1ccc(CN2CCN(c3ncnc4sc5c(c34)CC(C)CC5)CC2)cc1.
What is the InChIKey of 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is XRYZMMZKYNLGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-3-29-19-7-5-18(6-8-19)15-27-10-12-28(13-11-27)23-22-20-14-17(2)4-9-21(20)30-24(22)26-16-25-23/h5-8,16-17H,3-4,9-15H2,1-2H3.
What are the key properties of 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 422.60 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 4561483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).