tert-butyl 2-aminoacetate;tert-butyl 2-[(3,4-dimethoxybenzoyl)amino]acetate;3,4-dimethoxybenzoic acid;2-[(3,4-dimethoxybenzoyl)amino]acetic acid;3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine

C90H119N13O22 — CID 160572366

About tert-butyl 2-aminoacetate;tert-butyl 2-[(3,4-dimethoxybenzoyl)amino]acetate;3,4-dimethoxybenzoic acid;2-[(3,4-dimethoxybenzoyl)amino]acetic acid;3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine

tert-butyl 2-aminoacetate;tert-butyl 2-[(3,4-dimethoxybenzoyl)amino]acetate;3,4-dimethoxybenzoic acid;2-[(3,4-dimethoxybenzoyl)amino]acetic acid;3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine (PubChem CID 160572366) has the molecular formula C90H119N13O22 and a molecular weight of 1735.01 g/mol. Its IUPAC name is tert-butyl 2-aminoacetate;tert-butyl 2-[(3,4-dimethoxybenzoyl)amino]acetate;3,4-dimethoxybenzoic acid;2-[(3,4-dimethoxybenzoyl)amino]acetic acid;3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine.

Molecular Properties

• Compound Name: tert-butyl 2-aminoacetate;tert-butyl 2-[(3,4-dimethoxybenzoyl)amino]acetate;3,4-dimethoxybenzoic acid;2-[(3,4-dimethoxybenzoyl)amino]acetic acid;3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine
• PubChem CID: 160572366
• Molecular Formula: C90H119N13O22
• Molecular Weight: 1735.01 g/mol
• Exact Mass: 1733.86
• IUPAC Name: tert-butyl 2-aminoacetate;tert-butyl 2-[(3,4-dimethoxybenzoyl)amino]acetate;3,4-dimethoxybenzoic acid;2-[(3,4-dimethoxybenzoyl)amino]acetic acid;3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine
• SMILES: C.CC(C)(C)OC(=O)CN.COc1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3-c3cnc(N4CCOCC4)nc3)CC2)cc1OC.COc1ccc(C(=O)NCC(=O)O)cc1OC.COc1ccc(C(=O)NCC(=O)OC(C)(C)C)cc1OC.COc1ccc(C(=O)O)cc1OC.c1ccc(N2CCCCC2)c(-c2cnc(N3CCOCC3)nc2)c1
• InChI: InChI=1S/C29H34N6O5.C19H24N4O.C15H21NO5.C11H13NO5.C9H10O4.C6H13NO2.CH4/c1-38-25-8-7-21(17-26(25)39-2)28(37)30-20-27(36)34-11-9-33(10-12-34)24-6-4-3-5-23(24)22-18-31-29(32-19-22)35-13-15-40-16-14-35;1-4-8-22(9-5-1)18-7-3-2-6-17(18)16-14-20-19(21-15-16)23-10-12-24-13-11-23;1-15(2,3)21-13(17)9-16-14(18)10-6-7-11(19-4)12(8-10)20-5;1-16-8-4-3-7(5-9(8)17-2)11(15)12-6-10(13)14;1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-6(2,3)9-5(8)4-7;/h3-8,17-19H,9-16,20H2,1-2H3,(H,30,37);2-3,6-7,14-15H,1,4-5,8-13H2;6-8H,9H2,1-5H3,(H,16,18);3-5H,6H2,1-2H3,(H,12,15)(H,13,14);3-5H,1-2H3,(H,10,11);4,7H2,1-3H3;1H4
• InChIKey: RASGCYPVRRENLN-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 417.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1735.01
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-aminoacetate;tert-butyl 2-[(3,4-dimethoxybenzoyl)amino]acetate;3,4-dimethoxybenzoic acid;2-[(3,4-dimethoxybenzoyl)amino]acetic acid;3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine?

The IUPAC name of tert-butyl 2-aminoacetate;tert-butyl 2-[(3,4-dimethoxybenzoyl)amino]acetate;3,4-dimethoxybenzoic acid;2-[(3,4-dimethoxybenzoyl)amino]acetic acid;3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine (CID 160572366) is tert-butyl 2-aminoacetate;tert-butyl 2-[(3,4-dimethoxybenzoyl)amino]acetate;3,4-dimethoxybenzoic acid;2-[(3,4-dimethoxybenzoyl)amino]acetic acid;3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine.

What is the SMILES notation for tert-butyl 2-aminoacetate;tert-butyl 2-[(3,4-dimethoxybenzoyl)amino]acetate;3,4-dimethoxybenzoic acid;2-[(3,4-dimethoxybenzoyl)amino]acetic acid;3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine?

The canonical SMILES for tert-butyl 2-aminoacetate;tert-butyl 2-[(3,4-dimethoxybenzoyl)amino]acetate;3,4-dimethoxybenzoic acid;2-[(3,4-dimethoxybenzoyl)amino]acetic acid;3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine is C.CC(C)(C)OC(=O)CN.COc1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3-c3cnc(N4CCOCC4)nc3)CC2)cc1OC.COc1ccc(C(=O)NCC(=O)O)cc1OC.COc1ccc(C(=O)NCC(=O)OC(C)(C)C)cc1OC.COc1ccc(C(=O)O)cc1OC.c1ccc(N2CCCCC2)c(-c2cnc(N3CCOCC3)nc2)c1.

What is the InChIKey of tert-butyl 2-aminoacetate;tert-butyl 2-[(3,4-dimethoxybenzoyl)amino]acetate;3,4-dimethoxybenzoic acid;2-[(3,4-dimethoxybenzoyl)amino]acetic acid;3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine?

The InChIKey is RASGCYPVRRENLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5.C19H24N4O.C15H21NO5.C11H13NO5.C9H10O4.C6H13NO2.CH4/c1-38-25-8-7-21(17-26(25)39-2)28(37)30-20-27(36)34-11-9-33(10-12-34)24-6-4-3-5-23(24)22-18-31-29(32-19-22)35-13-15-40-16-14-35;1-4-8-22(9-5-1)18-7-3-2-6-17(18)16-14-20-19(21-15-16)23-10-12-24-13-11-23;1-15(2,3)21-13(17)9-16-14(18)10-6-7-11(19-4)12(8-10)20-5;1-16-8-4-3-7(5-9(8)17-2)11(15)12-6-10(13)14;1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-6(2,3)9-5(8)4-7;/h3-8,17-19H,9-16,20H2,1-2H3,(H,30,37);2-3,6-7,14-15H,1,4-5,8-13H2;6-8H,9H2,1-5H3,(H,16,18);3-5H,6H2,1-2H3,(H,12,15)(H,13,14);3-5H,1-2H3,(H,10,11);4,7H2,1-3H3;1H4.

What are the key properties of tert-butyl 2-aminoacetate;tert-butyl 2-[(3,4-dimethoxybenzoyl)amino]acetate;3,4-dimethoxybenzoic acid;2-[(3,4-dimethoxybenzoyl)amino]acetic acid;3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine?

tert-butyl 2-aminoacetate;tert-butyl 2-[(3,4-dimethoxybenzoyl)amino]acetate;3,4-dimethoxybenzoic acid;2-[(3,4-dimethoxybenzoyl)amino]acetic acid;3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine has a molecular weight of 1735.01 g/mol, XLogP of 9.66, 25 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-aminoacetate;tert-butyl 2-[(3,4-dimethoxybenzoyl)amino]acetate;3,4-dimethoxybenzoic acid;2-[(3,4-dimethoxybenzoyl)amino]acetic acid;3,4-dimethoxy-N-[2-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine is sourced from PubChem (CID 160572366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).