ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate

C22H26N4O3 — CID 129081329

About ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate

ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate (PubChem CID 129081329) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
• PubChem CID: 129081329
• Molecular Formula: C22H26N4O3
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.20
• IUPAC Name: ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)C(Nc1ncccn1)[C@@H](C)[C@H](C1CC1)N2C(C)=O
• InChI: InChI=1S/C22H26N4O3/c1-4-29-21(28)16-8-9-18-17(12-16)19(25-22-23-10-5-11-24-22)13(2)20(15-6-7-15)26(18)14(3)27/h5,8-13,15,19-20H,4,6-7H2,1-3H3,(H,23,24,25)/t13-,19?,20-/m1/s1
• InChIKey: QZPBUTVTKZTRMF-IKHWDXIGSA-N
• XLogP: 3.59
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate?

The IUPAC name of ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate (CID 129081329) is ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate.

What is the SMILES notation for ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate?

The canonical SMILES for ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate is CCOC(=O)c1ccc2c(c1)C(Nc1ncccn1)[C@@H](C)[C@H](C1CC1)N2C(C)=O.

What is the InChIKey of ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate?

The InChIKey is QZPBUTVTKZTRMF-IKHWDXIGSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-4-29-21(28)16-8-9-18-17(12-16)19(25-22-23-10-5-11-24-22)13(2)20(15-6-7-15)26(18)14(3)27/h5,8-13,15,19-20H,4,6-7H2,1-3H3,(H,23,24,25)/t13-,19?,20-/m1/s1.

What are the key properties of ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate?

ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate is sourced from PubChem (CID 129081329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).