tert-butyl 2-aminoacetate;tert-butyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine

C93H122N10O22 — CID 158531581

About tert-butyl 2-aminoacetate;tert-butyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine

tert-butyl 2-aminoacetate;tert-butyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine (PubChem CID 158531581) has the molecular formula C93H122N10O22 and a molecular weight of 1732.05 g/mol. Its IUPAC name is tert-butyl 2-aminoacetate;tert-butyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine.

Molecular Properties

• Compound Name: tert-butyl 2-aminoacetate;tert-butyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine
• PubChem CID: 158531581
• Molecular Formula: C93H122N10O22
• Molecular Weight: 1732.05 g/mol
• Exact Mass: 1730.87
• IUPAC Name: tert-butyl 2-aminoacetate;tert-butyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine
• SMILES: C.CC(C)(C)OC(=O)CN.COc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3-c3cnc(N4CCOCC4)nc3)CC2)cc1OC.COc1ccc(C(=O)CCC(=O)O)cc1OC.COc1ccc(C(=O)CCC(=O)OC(C)(C)C)cc1OC.COc1ccc(C(=O)O)cc1OC.c1ccc(N2CCCCC2)c(-c2cnc(N3CCOCC3)nc2)c1
• InChI: InChI=1S/C30H35N5O5.C19H24N4O.C16H22O5.C12H14O5.C9H10O4.C6H13NO2.CH4/c1-38-27-9-7-22(19-28(27)39-2)26(36)8-10-29(37)34-13-11-33(12-14-34)25-6-4-3-5-24(25)23-20-31-30(32-21-23)35-15-17-40-18-16-35;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;1-16(2,3)21-15(18)9-7-12(17)11-6-8-13(19-4)14(10-11)20-5;1-16-10-5-3-8(7-11(10)17-2)9(13)4-6-12(14)15;1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-6(2,3)9-5(8)4-7;/h3-7,9,19-21H,8,10-18H2,1-2H3;2-3,6-7,14-15H,1,4-5,8-13H2;6,8,10H,7,9H2,1-5H3;3,5,7H,4,6H2,1-2H3,(H,14,15);3-5H,1-2H3,(H,10,11);4,7H2,1-3H3;1H4
• InChIKey: HNLAFIOAIDNGPK-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 381.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 28
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.05
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-aminoacetate;tert-butyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine?

The IUPAC name of tert-butyl 2-aminoacetate;tert-butyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine (CID 158531581) is tert-butyl 2-aminoacetate;tert-butyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine.

What is the SMILES notation for tert-butyl 2-aminoacetate;tert-butyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine?

The canonical SMILES for tert-butyl 2-aminoacetate;tert-butyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine is C.CC(C)(C)OC(=O)CN.COc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3-c3cnc(N4CCOCC4)nc3)CC2)cc1OC.COc1ccc(C(=O)CCC(=O)O)cc1OC.COc1ccc(C(=O)CCC(=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 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine?

The InChIKey is HNLAFIOAIDNGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5.C19H24N4O.C16H22O5.C12H14O5.C9H10O4.C6H13NO2.CH4/c1-38-27-9-7-22(19-28(27)39-2)26(36)8-10-29(37)34-13-11-33(12-14-34)25-6-4-3-5-24(25)23-20-31-30(32-21-23)35-15-17-40-18-16-35;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;1-16(2,3)21-15(18)9-7-12(17)11-6-8-13(19-4)14(10-11)20-5;1-16-10-5-3-8(7-11(10)17-2)9(13)4-6-12(14)15;1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-6(2,3)9-5(8)4-7;/h3-7,9,19-21H,8,10-18H2,1-2H3;2-3,6-7,14-15H,1,4-5,8-13H2;6,8,10H,7,9H2,1-5H3;3,5,7H,4,6H2,1-2H3,(H,14,15);3-5H,1-2H3,(H,10,11);4,7H2,1-3H3;1H4.

What are the key properties of tert-butyl 2-aminoacetate;tert-butyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine?

tert-butyl 2-aminoacetate;tert-butyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine has a molecular weight of 1732.05 g/mol, XLogP of 13.36, 28 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-aminoacetate;tert-butyl 4-(3,4-dimethoxyphenyl)-4-oxobutanoate;3,4-dimethoxybenzoic acid;1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione;4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid;methane;4-[5-(2-piperidin-1-ylphenyl)pyrimidin-2-yl]morpholine is sourced from PubChem (CID 158531581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).