ethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate

C23H26ClN7O3S — CID 126961580

About ethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 126961580) has the molecular formula C23H26ClN7O3S and a molecular weight of 516.03 g/mol. Its IUPAC name is ethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 126961580
• Molecular Formula: C23H26ClN7O3S
• Molecular Weight: 516.03 g/mol
• Exact Mass: 515.15
• IUPAC Name: ethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
• InChI: InChI=1S/C23H26ClN7O3S/c1-4-34-23(33)31-10-8-30(9-11-31)19-12-18(26-15(3)27-19)28-22-25-13-17(35-22)21(32)29-20-14(2)6-5-7-16(20)24/h5-7,12-13H,4,8-11H2,1-3H3,(H,29,32)(H,25,26,27,28)
• InChIKey: QAHANVZHNDZWSM-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.03
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 126961580) is ethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.

What is the InChIKey of ethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is QAHANVZHNDZWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O3S/c1-4-34-23(33)31-10-8-30(9-11-31)19-12-18(26-15(3)27-19)28-22-25-13-17(35-22)21(32)29-20-14(2)6-5-7-16(20)24/h5-7,12-13H,4,8-11H2,1-3H3,(H,29,32)(H,25,26,27,28).

What are the key properties of ethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?

ethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 516.03 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 126961580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).