2-[[2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-5-fluorobenzoic acid

C32H30FN5O6S — CID 91147021

About 2-[[2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-5-fluorobenzoic acid

2-[[2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-5-fluorobenzoic acid (PubChem CID 91147021) has the molecular formula C32H30FN5O6S and a molecular weight of 631.69 g/mol. Its IUPAC name is 2-[[2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-5-fluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-5-fluorobenzoic acid
• PubChem CID: 91147021
• Molecular Formula: C32H30FN5O6S
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.19
• IUPAC Name: 2-[[2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-5-fluorobenzoic acid
• SMILES: CC1CN(C(=O)Cn2ccn3c(=O)c(OCc4ccccc4)c(-c4ncc(Cc5ccc(F)cc5C(=O)O)s4)nc23)CC(C)O1
• InChI: InChI=1S/C32H30FN5O6S/c1-19-15-37(16-20(2)44-19)26(39)17-36-10-11-38-30(40)28(43-18-21-6-4-3-5-7-21)27(35-32(36)38)29-34-14-24(45-29)12-22-8-9-23(33)13-25(22)31(41)42/h3-11,13-14,19-20H,12,15-18H2,1-2H3,(H,41,42)
• InChIKey: VHZBHYDMQHUUDM-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 128.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-5-fluorobenzoic acid?

The IUPAC name of 2-[[2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-5-fluorobenzoic acid (CID 91147021) is 2-[[2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-5-fluorobenzoic acid.

What is the SMILES notation for 2-[[2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-5-fluorobenzoic acid?

The canonical SMILES for 2-[[2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-5-fluorobenzoic acid is CC1CN(C(=O)Cn2ccn3c(=O)c(OCc4ccccc4)c(-c4ncc(Cc5ccc(F)cc5C(=O)O)s4)nc23)CC(C)O1.

What is the InChIKey of 2-[[2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-5-fluorobenzoic acid?

The InChIKey is VHZBHYDMQHUUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O6S/c1-19-15-37(16-20(2)44-19)26(39)17-36-10-11-38-30(40)28(43-18-21-6-4-3-5-7-21)27(35-32(36)38)29-34-14-24(45-29)12-22-8-9-23(33)13-25(22)31(41)42/h3-11,13-14,19-20H,12,15-18H2,1-2H3,(H,41,42).

What are the key properties of 2-[[2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-5-fluorobenzoic acid?

2-[[2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-5-fluorobenzoic acid has a molecular weight of 631.69 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-5-fluorobenzoic acid is sourced from PubChem (CID 91147021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).