deuterio(iodo)methane;methyl 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]benzoate;methyl 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzoate;1-[2-(4-methylphenyl)pyrazolidin-3-yl]-3-naphthalen-1-ylurea;methyl 3-(pyrimidin-2-ylamino)benzoate

C93H89IN18O10 — CID 159835984

IUPACdeuterio(iodo)methane;methyl 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]benzoate;methyl 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzoate;1-[2-(4-methylphenyl)pyrazolidin-3-yl]-3-naphthalen-1-ylurea;methyl 3-(pyrimidin-2-ylamino)benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(Oc3ccc(N)c4ccccc34)n2)c1.COC(=O)c1cccc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)c1.COC(=O)c1cccc(Nc2ncccn2)c1.Cc1ccc(N2NCCC2NC(=O)Nc2cccc3ccccc23)cc1.[2H]CI
InChIInChI=1S/C37H35N7O4.C22H18N4O3.C21H22N4O.C12H11N3O2.CH3I/c1-23-13-15-26(16-14-23)44-32(22-31(43-44)37(2,3)4)41-36(46)40-29-17-18-30(28-12-7-6-11-27(28)29)48-33-19-20-38-35(42-33)39-25-10-8-9-24(21-25)34(45)47-5;1-28-21(27)14-5-4-6-15(13-14)25-22-24-12-11-20(26-22)29-19-10-9-18(23)16-7-2-3-8-17(16)19;1-15-9-11-17(12-10-15)25-20(13-14-22-25)24-21(26)23-19-8-4-6-16-5-2-3-7-18(16)19;1-17-11(16)9-4-2-5-10(8-9)15-12-13-6-3-7-14-12;1-2/h6-22H,1-5H3,(H,38,39,42)(H2,40,41,46);2-13H,23H2,1H3,(H,24,25,26);2-12,20,22H,13-14H2,1H3,(H2,23,24,26);2-8H,1H3,(H,13,14,15);1H3/i;;;;1D
InChIKeyNOBRFMKMYJWVBY-KBJZJHATSA-N
MW1746.76 g/mol
LogP19.99
Rot. Bonds19

About deuterio(iodo)methane;methyl 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]benzoate;methyl 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzoate;1-[2-(4-methylphenyl)pyrazolidin-3-yl]-3-naphthalen-1-ylurea;methyl 3-(pyrimidin-2-ylamino)benzoate

deuterio(iodo)methane;methyl 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]benzoate;methyl 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzoate;1-[2-(4-methylphenyl)pyrazolidin-3-yl]-3-naphthalen-1-ylurea;methyl 3-(pyrimidin-2-ylamino)benzoate (PubChem CID 159835984) has the molecular formula C93H89IN18O10 and a molecular weight of 1746.76 g/mol. Its IUPAC name is deuterio(iodo)methane;methyl 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]benzoate;methyl 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzoate;1-[2-(4-methylphenyl)pyrazolidin-3-yl]-3-naphthalen-1-ylurea;methyl 3-(pyrimidin-2-ylamino)benzoate.

Molecular Properties

Compound Namedeuterio(iodo)methane;methyl 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]benzoate;methyl 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzoate;1-[2-(4-methylphenyl)pyrazolidin-3-yl]-3-naphthalen-1-ylurea;methyl 3-(pyrimidin-2-ylamino)benzoate
PubChem CID159835984
Molecular FormulaC93H89IN18O10
Molecular Weight1746.76 g/mol
Exact Mass1745.61
IUPAC Namedeuterio(iodo)methane;methyl 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]benzoate;methyl 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzoate;1-[2-(4-methylphenyl)pyrazolidin-3-yl]-3-naphthalen-1-ylurea;methyl 3-(pyrimidin-2-ylamino)benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(Oc3ccc(N)c4ccccc34)n2)c1.COC(=O)c1cccc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)c1.COC(=O)c1cccc(Nc2ncccn2)c1.Cc1ccc(N2NCCC2NC(=O)Nc2cccc3ccccc23)cc1.[2H]CI
InChIInChI=1S/C37H35N7O4.C22H18N4O3.C21H22N4O.C12H11N3O2.CH3I/c1-23-13-15-26(16-14-23)44-32(22-31(43-44)37(2,3)4)41-36(46)40-29-17-18-30(28-12-7-6-11-27(28)29)48-33-19-20-38-35(42-33)39-25-10-8-9-24(21-25)34(45)47-5;1-28-21(27)14-5-4-6-15(13-14)25-22-24-12-11-20(26-22)29-19-10-9-18(23)16-7-2-3-8-17(16)19;1-15-9-11-17(12-10-15)25-20(13-14-22-25)24-21(26)23-19-8-4-6-16-5-2-3-7-18(16)19;1-17-11(16)9-4-2-5-10(8-9)15-12-13-6-3-7-14-12;1-2/h6-22H,1-5H3,(H,38,39,42)(H2,40,41,46);2-13H,23H2,1H3,(H,24,25,26);2-12,20,22H,13-14H2,1H3,(H2,23,24,26);2-8H,1H3,(H,13,14,15);1H3/i;;;;1D
InChIKeyNOBRFMKMYJWVBY-KBJZJHATSA-N
XLogP19.99
TPSA352.16 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001746.76
LogP ≤ 519.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze deuterio(iodo)methane;methyl 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]benzoate;methyl 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzoate;1-[2-(4-methylphenyl)pyrazolidin-3-yl]-3-naphthalen-1-ylurea;methyl 3-(pyrimidin-2-ylamino)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of deuterio(iodo)methane;methyl 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]benzoate;methyl 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzoate;1-[2-(4-methylphenyl)pyrazolidin-3-yl]-3-naphthalen-1-ylurea;methyl 3-(pyrimidin-2-ylamino)benzoate?
The IUPAC name of deuterio(iodo)methane;methyl 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]benzoate;methyl 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzoate;1-[2-(4-methylphenyl)pyrazolidin-3-yl]-3-naphthalen-1-ylurea;methyl 3-(pyrimidin-2-ylamino)benzoate (CID 159835984) is deuterio(iodo)methane;methyl 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]benzoate;methyl 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzoate;1-[2-(4-methylphenyl)pyrazolidin-3-yl]-3-naphthalen-1-ylurea;methyl 3-(pyrimidin-2-ylamino)benzoate.
What is the SMILES notation for deuterio(iodo)methane;methyl 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]benzoate;methyl 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzoate;1-[2-(4-methylphenyl)pyrazolidin-3-yl]-3-naphthalen-1-ylurea;methyl 3-(pyrimidin-2-ylamino)benzoate?
The canonical SMILES for deuterio(iodo)methane;methyl 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]benzoate;methyl 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzoate;1-[2-(4-methylphenyl)pyrazolidin-3-yl]-3-naphthalen-1-ylurea;methyl 3-(pyrimidin-2-ylamino)benzoate is COC(=O)c1cccc(Nc2nccc(Oc3ccc(N)c4ccccc34)n2)c1.COC(=O)c1cccc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)c1.COC(=O)c1cccc(Nc2ncccn2)c1.Cc1ccc(N2NCCC2NC(=O)Nc2cccc3ccccc23)cc1.[2H]CI.
What is the InChIKey of deuterio(iodo)methane;methyl 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]benzoate;methyl 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzoate;1-[2-(4-methylphenyl)pyrazolidin-3-yl]-3-naphthalen-1-ylurea;methyl 3-(pyrimidin-2-ylamino)benzoate?
The InChIKey is NOBRFMKMYJWVBY-KBJZJHATSA-N. The full InChI is InChI=1S/C37H35N7O4.C22H18N4O3.C21H22N4O.C12H11N3O2.CH3I/c1-23-13-15-26(16-14-23)44-32(22-31(43-44)37(2,3)4)41-36(46)40-29-17-18-30(28-12-7-6-11-27(28)29)48-33-19-20-38-35(42-33)39-25-10-8-9-24(21-25)34(45)47-5;1-28-21(27)14-5-4-6-15(13-14)25-22-24-12-11-20(26-22)29-19-10-9-18(23)16-7-2-3-8-17(16)19;1-15-9-11-17(12-10-15)25-20(13-14-22-25)24-21(26)23-19-8-4-6-16-5-2-3-7-18(16)19;1-17-11(16)9-4-2-5-10(8-9)15-12-13-6-3-7-14-12;1-2/h6-22H,1-5H3,(H,38,39,42)(H2,40,41,46);2-13H,23H2,1H3,(H,24,25,26);2-12,20,22H,13-14H2,1H3,(H2,23,24,26);2-8H,1H3,(H,13,14,15);1H3/i;;;;1D.
What are the key properties of deuterio(iodo)methane;methyl 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]benzoate;methyl 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzoate;1-[2-(4-methylphenyl)pyrazolidin-3-yl]-3-naphthalen-1-ylurea;methyl 3-(pyrimidin-2-ylamino)benzoate?
deuterio(iodo)methane;methyl 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]benzoate;methyl 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzoate;1-[2-(4-methylphenyl)pyrazolidin-3-yl]-3-naphthalen-1-ylurea;methyl 3-(pyrimidin-2-ylamino)benzoate has a molecular weight of 1746.76 g/mol, XLogP of 19.99, 19 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(iodo)methane;methyl 3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]benzoate;methyl 3-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzoate;1-[2-(4-methylphenyl)pyrazolidin-3-yl]-3-naphthalen-1-ylurea;methyl 3-(pyrimidin-2-ylamino)benzoate is sourced from PubChem (CID 159835984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).