ethyl 2-[[7-(2-acetyloxyacetyl)-4-[(4-methylphenyl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C27H32N6O5S — CID 142183720

About ethyl 2-[[7-(2-acetyloxyacetyl)-4-[(4-methylphenyl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[7-(2-acetyloxyacetyl)-4-[(4-methylphenyl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 142183720) has the molecular formula C27H32N6O5S and a molecular weight of 552.66 g/mol. Its IUPAC name is ethyl 2-[[7-(2-acetyloxyacetyl)-4-[(4-methylphenyl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[7-(2-acetyloxyacetyl)-4-[(4-methylphenyl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 142183720
• Molecular Formula: C27H32N6O5S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.22
• IUPAC Name: ethyl 2-[[7-(2-acetyloxyacetyl)-4-[(4-methylphenyl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc3c(c(NCc4ccc(C)cc4)n2)CCN(C(=O)COC(C)=O)CC3)nc1C
• InChI: InChI=1S/C27H32N6O5S/c1-5-37-25(36)23-17(3)29-27(39-23)32-26-30-21-11-13-33(22(35)15-38-18(4)34)12-10-20(21)24(31-26)28-14-19-8-6-16(2)7-9-19/h6-9H,5,10-15H2,1-4H3,(H2,28,29,30,31,32)
• InChIKey: FWPYQILTSQIVGG-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-(2-acetyloxyacetyl)-4-[(4-methylphenyl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[7-(2-acetyloxyacetyl)-4-[(4-methylphenyl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 142183720) is ethyl 2-[[7-(2-acetyloxyacetyl)-4-[(4-methylphenyl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[7-(2-acetyloxyacetyl)-4-[(4-methylphenyl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[7-(2-acetyloxyacetyl)-4-[(4-methylphenyl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc3c(c(NCc4ccc(C)cc4)n2)CCN(C(=O)COC(C)=O)CC3)nc1C.

What is the InChIKey of ethyl 2-[[7-(2-acetyloxyacetyl)-4-[(4-methylphenyl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is FWPYQILTSQIVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5S/c1-5-37-25(36)23-17(3)29-27(39-23)32-26-30-21-11-13-33(22(35)15-38-18(4)34)12-10-20(21)24(31-26)28-14-19-8-6-16(2)7-9-19/h6-9H,5,10-15H2,1-4H3,(H2,28,29,30,31,32).

What are the key properties of ethyl 2-[[7-(2-acetyloxyacetyl)-4-[(4-methylphenyl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[7-(2-acetyloxyacetyl)-4-[(4-methylphenyl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 552.66 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[7-(2-acetyloxyacetyl)-4-[(4-methylphenyl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 142183720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).