N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid

C25H30ClN3O3S — CID 67554009

About N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid

N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid (PubChem CID 67554009) has the molecular formula C25H30ClN3O3S and a molecular weight of 488.05 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid.

Molecular Properties

• Compound Name: N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid
• PubChem CID: 67554009
• Molecular Formula: C25H30ClN3O3S
• Molecular Weight: 488.05 g/mol
• Exact Mass: 487.17
• IUPAC Name: N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid
• SMILES: COc1ccc(CNc2ncnc3sc4c(c23)CCCC4)cc1Cl.O=C(O)C1CCCCC1
• InChI: InChI=1S/C18H18ClN3OS.C7H12O2/c1-23-14-7-6-11(8-13(14)19)9-20-17-16-12-4-2-3-5-15(12)24-18(16)22-10-21-17;8-7(9)6-4-2-1-3-5-6/h6-8,10H,2-5,9H2,1H3,(H,20,21,22);6H,1-5H2,(H,8,9)
• InChIKey: MPIYOWDSPNXCEM-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.05
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid?

The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid (CID 67554009) is N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid.

What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid?

The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid is COc1ccc(CNc2ncnc3sc4c(c23)CCCC4)cc1Cl.O=C(O)C1CCCCC1.

What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid?

The InChIKey is MPIYOWDSPNXCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS.C7H12O2/c1-23-14-7-6-11(8-13(14)19)9-20-17-16-12-4-2-3-5-15(12)24-18(16)22-10-21-17;8-7(9)6-4-2-1-3-5-6/h6-8,10H,2-5,9H2,1H3,(H,20,21,22);6H,1-5H2,(H,8,9).

What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid?

N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid has a molecular weight of 488.05 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid is sourced from PubChem (CID 67554009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).