2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylmorpholine-4-carbaldehyde

C25H33N7O3S — CID 144847537

About 2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylmorpholine-4-carbaldehyde

2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylmorpholine-4-carbaldehyde (PubChem CID 144847537) has the molecular formula C25H33N7O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is 2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylmorpholine-4-carbaldehyde.

Molecular Properties

• Compound Name: 2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylmorpholine-4-carbaldehyde
• PubChem CID: 144847537
• Molecular Formula: C25H33N7O3S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.24
• IUPAC Name: 2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylmorpholine-4-carbaldehyde
• SMILES: CC1COCCN1C=O.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(OCCN)cc1N
• InChI: InChI=1S/C19H22N6OS.C6H11NO2/c20-5-6-26-15-8-13(22)11(9-21)7-14(15)25-18-17-12-3-1-2-4-16(12)27-19(17)24-10-23-18;1-6-4-9-3-2-7(6)5-8/h7-10,21H,1-6,20,22H2,(H,23,24,25);5-6H,2-4H2,1H3/b21-9+
• InChIKey: MLFFGQMPHZSUMP-CSFJJMQLSA-N
• XLogP: 3.09
• TPSA: 152.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylmorpholine-4-carbaldehyde?

The IUPAC name of 2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylmorpholine-4-carbaldehyde (CID 144847537) is 2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylmorpholine-4-carbaldehyde.

What is the SMILES notation for 2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylmorpholine-4-carbaldehyde?

The canonical SMILES for 2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylmorpholine-4-carbaldehyde is CC1COCCN1C=O.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(OCCN)cc1N.

What is the InChIKey of 2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylmorpholine-4-carbaldehyde?

The InChIKey is MLFFGQMPHZSUMP-CSFJJMQLSA-N. The full InChI is InChI=1S/C19H22N6OS.C6H11NO2/c20-5-6-26-15-8-13(22)11(9-21)7-14(15)25-18-17-12-3-1-2-4-16(12)27-19(17)24-10-23-18;1-6-4-9-3-2-7(6)5-8/h7-10,21H,1-6,20,22H2,(H,23,24,25);5-6H,2-4H2,1H3/b21-9+;.

What are the key properties of 2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylmorpholine-4-carbaldehyde?

2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylmorpholine-4-carbaldehyde has a molecular weight of 511.65 g/mol, XLogP of 3.09, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylmorpholine-4-carbaldehyde is sourced from PubChem (CID 144847537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).