2-[4-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-methylcarbamate

C25H32N8O3S — CID 144687998

About 2-[4-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-methylcarbamate

2-[4-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-methylcarbamate (PubChem CID 144687998) has the molecular formula C25H32N8O3S and a molecular weight of 524.65 g/mol. Its IUPAC name is 2-[4-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-methylcarbamate.

Molecular Properties

• Compound Name: 2-[4-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-methylcarbamate
• PubChem CID: 144687998
• Molecular Formula: C25H32N8O3S
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.23
• IUPAC Name: 2-[4-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-methylcarbamate
• SMILES: CNC(=O)OCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)nc(C)n2)CC1
• InChI: InChI=1S/C25H32N8O3S/c1-16-6-5-7-17(2)22(16)31-23(34)19-15-27-24(37-19)30-20-14-21(29-18(3)28-20)33-10-8-32(9-11-33)12-13-36-25(35)26-4/h5-7,14-15H,8-13H2,1-4H3,(H,26,35)(H,31,34)(H,27,28,29,30)
• InChIKey: IWJCSPMIQQSMAO-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-methylcarbamate?

The IUPAC name of 2-[4-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-methylcarbamate (CID 144687998) is 2-[4-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-methylcarbamate.

What is the SMILES notation for 2-[4-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-methylcarbamate?

The canonical SMILES for 2-[4-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-methylcarbamate is CNC(=O)OCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)nc(C)n2)CC1.

What is the InChIKey of 2-[4-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-methylcarbamate?

The InChIKey is IWJCSPMIQQSMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O3S/c1-16-6-5-7-17(2)22(16)31-23(34)19-15-27-24(37-19)30-20-14-21(29-18(3)28-20)33-10-8-32(9-11-33)12-13-36-25(35)26-4/h5-7,14-15H,8-13H2,1-4H3,(H,26,35)(H,31,34)(H,27,28,29,30).

What are the key properties of 2-[4-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-methylcarbamate?

2-[4-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-methylcarbamate has a molecular weight of 524.65 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-methylcarbamate is sourced from PubChem (CID 144687998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).