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

C25H30ClN7O3S — CID 126961584

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

2-methylpropyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 126961584) has the molecular formula C25H30ClN7O3S and a molecular weight of 544.08 g/mol. Its IUPAC name is 2-methylpropyl 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: 2-methylpropyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 126961584
• Molecular Formula: C25H30ClN7O3S
• Molecular Weight: 544.08 g/mol
• Exact Mass: 543.18
• IUPAC Name: 2-methylpropyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)OCC(C)C)CC2)n1
• InChI: InChI=1S/C25H30ClN7O3S/c1-15(2)14-36-25(35)33-10-8-32(9-11-33)21-12-20(28-17(4)29-21)30-24-27-13-19(37-24)23(34)31-22-16(3)6-5-7-18(22)26/h5-7,12-13,15H,8-11,14H2,1-4H3,(H,31,34)(H,27,28,29,30)
• InChIKey: IFVGNYDOUDEVPK-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.08
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 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 2-methylpropyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 126961584) is 2-methylpropyl 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 2-methylpropyl 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 2-methylpropyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)OCC(C)C)CC2)n1.

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

The InChIKey is IFVGNYDOUDEVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O3S/c1-15(2)14-36-25(35)33-10-8-32(9-11-33)21-12-20(28-17(4)29-21)30-24-27-13-19(37-24)23(34)31-22-16(3)6-5-7-18(22)26/h5-7,12-13,15H,8-11,14H2,1-4H3,(H,31,34)(H,27,28,29,30).

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

2-methylpropyl 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 544.08 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 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 126961584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).