tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-c]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C23H28N6O6S — CID 140747563

About tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-c]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-c]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 140747563) has the molecular formula C23H28N6O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-c]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-c]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 140747563
• Molecular Formula: C23H28N6O6S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.18
• IUPAC Name: tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-c]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(=O)NC[C@H]1CN(S(=O)(=O)c2c(C)nc3ccncn23)c2cc(NC(=O)OC(C)(C)C)ccc2O1
• InChI: InChI=1S/C23H28N6O6S/c1-14-21(28-13-24-9-8-20(28)26-14)36(32,33)29-12-17(11-25-15(2)30)34-19-7-6-16(10-18(19)29)27-22(31)35-23(3,4)5/h6-10,13,17H,11-12H2,1-5H3,(H,25,30)(H,27,31)/t17-/m0/s1
• InChIKey: YNVRDXYSIVFDDE-KRWDZBQOSA-N
• XLogP: 2.48
• TPSA: 144.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-c]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-c]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 140747563) is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-c]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-c]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-c]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2c(C)nc3ccncn23)c2cc(NC(=O)OC(C)(C)C)ccc2O1.

What is the InChIKey of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-c]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is YNVRDXYSIVFDDE-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N6O6S/c1-14-21(28-13-24-9-8-20(28)26-14)36(32,33)29-12-17(11-25-15(2)30)34-19-7-6-16(10-18(19)29)27-22(31)35-23(3,4)5/h6-10,13,17H,11-12H2,1-5H3,(H,25,30)(H,27,31)/t17-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-c]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-c]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 516.58 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-c]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 140747563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).