4-chloro-2-imidazol-1-yl-6-methylpyrimidine;ethyl 2-amino-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-(benzhydrylideneamino)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate

C94H101ClN26O16 — CID 162044889

About 4-chloro-2-imidazol-1-yl-6-methylpyrimidine;ethyl 2-amino-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-(benzhydrylideneamino)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate

4-chloro-2-imidazol-1-yl-6-methylpyrimidine;ethyl 2-amino-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-(benzhydrylideneamino)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate (PubChem CID 162044889) has the molecular formula C94H101ClN26O16 and a molecular weight of 1886.46 g/mol. Its IUPAC name is 4-chloro-2-imidazol-1-yl-6-methylpyrimidine;ethyl 2-amino-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-(benzhydrylideneamino)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate.

Molecular Properties

• Compound Name: 4-chloro-2-imidazol-1-yl-6-methylpyrimidine;ethyl 2-amino-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-(benzhydrylideneamino)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate
• PubChem CID: 162044889
• Molecular Formula: C94H101ClN26O16
• Molecular Weight: 1886.46 g/mol
• Exact Mass: 1884.76
• IUPAC Name: 4-chloro-2-imidazol-1-yl-6-methylpyrimidine;ethyl 2-amino-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-(benzhydrylideneamino)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate
• SMILES: CCOC(=O)C(N)c1cc(C)nc(-n2ccnc2)n1.CCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1cc(C)nc(-n2ccnc2)n1.CCOC(=O)C(NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)OC(C)(C)C)c1cc(C)nc(-n2ccnc2)n1.CCOC(=O)C(NC(=O)CNCc1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1.Cc1cc(Cl)nc(-n2ccnc2)n1
• InChI: InChI=1S/C27H32N6O7.C25H23N5O2.C22H24N6O5.C12H15N5O2.C8H7ClN4/c1-6-37-24(35)23(19-11-17(2)29-25(30-19)32-10-9-28-15-32)31-22(34)14-33(26(36)40-27(3,4)5)13-18-7-8-20-21(12-18)39-16-38-20;1-3-32-24(31)23(21-16-18(2)27-25(28-21)30-15-14-26-17-30)29-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-3-31-21(30)20(16-8-14(2)25-22(26-16)28-7-6-23-12-28)27-19(29)11-24-10-15-4-5-17-18(9-15)33-13-32-17;1-3-19-11(18)10(13)9-6-8(2)15-12(16-9)17-5-4-14-7-17;1-6-4-7(9)12-8(11-6)13-3-2-10-5-13/h7-12,15,23H,6,13-14,16H2,1-5H3,(H,31,34);4-17,23H,3H2,1-2H3;4-9,12,20,24H,3,10-11,13H2,1-2H3,(H,27,29);4-7,10H,3,13H2,1-2H3;2-5H,1H3
• InChIKey: YXTJKHYXKBNQJC-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 498.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 30
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.46
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-imidazol-1-yl-6-methylpyrimidine;ethyl 2-amino-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-(benzhydrylideneamino)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate?

The IUPAC name of 4-chloro-2-imidazol-1-yl-6-methylpyrimidine;ethyl 2-amino-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-(benzhydrylideneamino)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate (CID 162044889) is 4-chloro-2-imidazol-1-yl-6-methylpyrimidine;ethyl 2-amino-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-(benzhydrylideneamino)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate.

What is the SMILES notation for 4-chloro-2-imidazol-1-yl-6-methylpyrimidine;ethyl 2-amino-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-(benzhydrylideneamino)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate?

The canonical SMILES for 4-chloro-2-imidazol-1-yl-6-methylpyrimidine;ethyl 2-amino-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-(benzhydrylideneamino)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate is CCOC(=O)C(N)c1cc(C)nc(-n2ccnc2)n1.CCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1cc(C)nc(-n2ccnc2)n1.CCOC(=O)C(NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)OC(C)(C)C)c1cc(C)nc(-n2ccnc2)n1.CCOC(=O)C(NC(=O)CNCc1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1.Cc1cc(Cl)nc(-n2ccnc2)n1.

What is the InChIKey of 4-chloro-2-imidazol-1-yl-6-methylpyrimidine;ethyl 2-amino-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-(benzhydrylideneamino)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate?

The InChIKey is YXTJKHYXKBNQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O7.C25H23N5O2.C22H24N6O5.C12H15N5O2.C8H7ClN4/c1-6-37-24(35)23(19-11-17(2)29-25(30-19)32-10-9-28-15-32)31-22(34)14-33(26(36)40-27(3,4)5)13-18-7-8-20-21(12-18)39-16-38-20;1-3-32-24(31)23(21-16-18(2)27-25(28-21)30-15-14-26-17-30)29-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-3-31-21(30)20(16-8-14(2)25-22(26-16)28-7-6-23-12-28)27-19(29)11-24-10-15-4-5-17-18(9-15)33-13-32-17;1-3-19-11(18)10(13)9-6-8(2)15-12(16-9)17-5-4-14-7-17;1-6-4-7(9)12-8(11-6)13-3-2-10-5-13/h7-12,15,23H,6,13-14,16H2,1-5H3,(H,31,34);4-17,23H,3H2,1-2H3;4-9,12,20,24H,3,10-11,13H2,1-2H3,(H,27,29);4-7,10H,3,13H2,1-2H3;2-5H,1H3.

What are the key properties of 4-chloro-2-imidazol-1-yl-6-methylpyrimidine;ethyl 2-amino-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-(benzhydrylideneamino)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate?

4-chloro-2-imidazol-1-yl-6-methylpyrimidine;ethyl 2-amino-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-(benzhydrylideneamino)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate has a molecular weight of 1886.46 g/mol, XLogP of 10.34, 30 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-imidazol-1-yl-6-methylpyrimidine;ethyl 2-amino-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-(benzhydrylideneamino)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate;ethyl 2-[[2-[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate is sourced from PubChem (CID 162044889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).