ethyl N-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]carbamate

C25H34N6O3S — CID 91396054

About ethyl N-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]carbamate

ethyl N-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]carbamate (PubChem CID 91396054) has the molecular formula C25H34N6O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is ethyl N-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]carbamate
• PubChem CID: 91396054
• Molecular Formula: C25H34N6O3S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.24
• IUPAC Name: ethyl N-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]carbamate
• SMILES: CCOC(=O)NCCNc1nc(C)c(-c2nc3ccccc3s2)c(NC2(C)CCC(CO)C2C)n1
• InChI: InChI=1S/C25H34N6O3S/c1-5-34-24(33)27-13-12-26-23-28-16(3)20(22-29-18-8-6-7-9-19(18)35-22)21(30-23)31-25(4)11-10-17(14-32)15(25)2/h6-9,15,17,32H,5,10-14H2,1-4H3,(H,27,33)(H2,26,28,30,31)
• InChIKey: MDLRNALKUUDIHV-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 121.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]carbamate?

The IUPAC name of ethyl N-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]carbamate (CID 91396054) is ethyl N-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]carbamate.

What is the SMILES notation for ethyl N-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]carbamate?

The canonical SMILES for ethyl N-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]carbamate is CCOC(=O)NCCNc1nc(C)c(-c2nc3ccccc3s2)c(NC2(C)CCC(CO)C2C)n1.

What is the InChIKey of ethyl N-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]carbamate?

The InChIKey is MDLRNALKUUDIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3S/c1-5-34-24(33)27-13-12-26-23-28-16(3)20(22-29-18-8-6-7-9-19(18)35-22)21(30-23)31-25(4)11-10-17(14-32)15(25)2/h6-9,15,17,32H,5,10-14H2,1-4H3,(H,27,33)(H2,26,28,30,31).

What are the key properties of ethyl N-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]carbamate?

ethyl N-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]carbamate has a molecular weight of 498.65 g/mol, XLogP of 4.43, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 91396054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).