1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-benzylurea;3-[[2-amino-4-(3-ethenylphenyl)-4-methyl-5-oxoimidazol-1-yl]methyl]-N-prop-2-enylbenzamide;5-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;tert-butyl N-[2-[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl]ethyl]carbamate

C100H102ClN19O9S — CID 161101122

IUPAC1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-benzylurea;3-[[2-amino-4-(3-ethenylphenyl)-4-methyl-5-oxoimidazol-1-yl]methyl]-N-prop-2-enylbenzamide;5-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;tert-butyl N-[2-[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl]ethyl]carbamate
SMILESC=CCNC(=O)c1cccc(CN2C(=O)C(C)(c3cccc(C=C)c3)N=C2N)c1.CN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CNC(=O)NCc3ccccc3)c2)N=C1N.CN1C(=O)C(c2ccccc2)(c2cccc(-c3cccc(CCNC(=O)OC(C)(C)C)c3)c2)N=C1N.COc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cncc(C#N)c3)cs2)cn1
InChIInChI=1S/C29H32N4O3.C26H26ClN5O2.C23H24N4O2.C22H20N6O2S/c1-28(2,3)36-27(35)31-17-16-20-10-8-11-21(18-20)22-12-9-15-24(19-22)29(23-13-6-5-7-14-23)25(34)33(4)26(30)32-29;1-26(23(33)32(2)24(28)31-26)20-10-6-9-18(13-20)22-14-21(27)12-11-19(22)16-30-25(34)29-15-17-7-4-3-5-8-17;1-4-12-25-20(28)18-10-6-9-17(13-18)15-27-21(29)23(3,26-22(27)24)19-11-7-8-16(5-2)14-19;1-22(17-7-16(12-31-17)15-6-13(8-23)9-25-10-15)19(20(29)28(2)21(24)27-22)14-4-5-18(30-3)26-11-14/h5-15,18-19H,16-17H2,1-4H3,(H2,30,32)(H,31,35);3-14H,15-16H2,1-2H3,(H2,28,31)(H2,29,30,34);4-11,13-14H,1-2,12,15H2,3H3,(H2,24,26)(H,25,28);4-7,9-12,19H,1-3H3,(H2,24,27)/t;;;19?,22-/m...1/s1
InChIKeyUIKYTJHTBAGREM-QEWBXWKWSA-N
MW1781.56 g/mol
LogP14.15
Rot. Bonds23

About 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-benzylurea;3-[[2-amino-4-(3-ethenylphenyl)-4-methyl-5-oxoimidazol-1-yl]methyl]-N-prop-2-enylbenzamide;5-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;tert-butyl N-[2-[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl]ethyl]carbamate

1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-benzylurea;3-[[2-amino-4-(3-ethenylphenyl)-4-methyl-5-oxoimidazol-1-yl]methyl]-N-prop-2-enylbenzamide;5-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;tert-butyl N-[2-[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl]ethyl]carbamate (PubChem CID 161101122) has the molecular formula C100H102ClN19O9S and a molecular weight of 1781.56 g/mol. Its IUPAC name is 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-benzylurea;3-[[2-amino-4-(3-ethenylphenyl)-4-methyl-5-oxoimidazol-1-yl]methyl]-N-prop-2-enylbenzamide;5-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;tert-butyl N-[2-[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Name1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-benzylurea;3-[[2-amino-4-(3-ethenylphenyl)-4-methyl-5-oxoimidazol-1-yl]methyl]-N-prop-2-enylbenzamide;5-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;tert-butyl N-[2-[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl]ethyl]carbamate
PubChem CID161101122
Molecular FormulaC100H102ClN19O9S
Molecular Weight1781.56 g/mol
Exact Mass1779.75
IUPAC Name1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-benzylurea;3-[[2-amino-4-(3-ethenylphenyl)-4-methyl-5-oxoimidazol-1-yl]methyl]-N-prop-2-enylbenzamide;5-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;tert-butyl N-[2-[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl]ethyl]carbamate
SMILESC=CCNC(=O)c1cccc(CN2C(=O)C(C)(c3cccc(C=C)c3)N=C2N)c1.CN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CNC(=O)NCc3ccccc3)c2)N=C1N.CN1C(=O)C(c2ccccc2)(c2cccc(-c3cccc(CCNC(=O)OC(C)(C)C)c3)c2)N=C1N.COc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cncc(C#N)c3)cs2)cn1
InChIInChI=1S/C29H32N4O3.C26H26ClN5O2.C23H24N4O2.C22H20N6O2S/c1-28(2,3)36-27(35)31-17-16-20-10-8-11-21(18-20)22-12-9-15-24(19-22)29(23-13-6-5-7-14-23)25(34)33(4)26(30)32-29;1-26(23(33)32(2)24(28)31-26)20-10-6-9-18(13-20)22-14-21(27)12-11-19(22)16-30-25(34)29-15-17-7-4-3-5-8-17;1-4-12-25-20(28)18-10-6-9-17(13-18)15-27-21(29)23(3,26-22(27)24)19-11-7-8-16(5-2)14-19;1-22(17-7-16(12-31-17)15-6-13(8-23)9-25-10-15)19(20(29)28(2)21(24)27-22)14-4-5-18(30-3)26-11-14/h5-15,18-19H,16-17H2,1-4H3,(H2,30,32)(H,31,35);3-14H,15-16H2,1-2H3,(H2,28,31)(H2,29,30,34);4-11,13-14H,1-2,12,15H2,3H3,(H2,24,26)(H,25,28);4-7,9-12,19H,1-3H3,(H2,24,27)/t;;;19?,22-/m...1/s1
InChIKeyUIKYTJHTBAGREM-QEWBXWKWSA-N
XLogP14.15
TPSA402.12 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001781.56
LogP ≤ 514.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-benzylurea;3-[[2-amino-4-(3-ethenylphenyl)-4-methyl-5-oxoimidazol-1-yl]methyl]-N-prop-2-enylbenzamide;5-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;tert-butyl N-[2-[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-benzylurea;3-[[2-amino-4-(3-ethenylphenyl)-4-methyl-5-oxoimidazol-1-yl]methyl]-N-prop-2-enylbenzamide;5-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;tert-butyl N-[2-[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl]ethyl]carbamate?
The IUPAC name of 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-benzylurea;3-[[2-amino-4-(3-ethenylphenyl)-4-methyl-5-oxoimidazol-1-yl]methyl]-N-prop-2-enylbenzamide;5-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;tert-butyl N-[2-[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl]ethyl]carbamate (CID 161101122) is 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-benzylurea;3-[[2-amino-4-(3-ethenylphenyl)-4-methyl-5-oxoimidazol-1-yl]methyl]-N-prop-2-enylbenzamide;5-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;tert-butyl N-[2-[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl]ethyl]carbamate.
What is the SMILES notation for 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-benzylurea;3-[[2-amino-4-(3-ethenylphenyl)-4-methyl-5-oxoimidazol-1-yl]methyl]-N-prop-2-enylbenzamide;5-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;tert-butyl N-[2-[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl]ethyl]carbamate?
The canonical SMILES for 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-benzylurea;3-[[2-amino-4-(3-ethenylphenyl)-4-methyl-5-oxoimidazol-1-yl]methyl]-N-prop-2-enylbenzamide;5-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;tert-butyl N-[2-[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl]ethyl]carbamate is C=CCNC(=O)c1cccc(CN2C(=O)C(C)(c3cccc(C=C)c3)N=C2N)c1.CN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CNC(=O)NCc3ccccc3)c2)N=C1N.CN1C(=O)C(c2ccccc2)(c2cccc(-c3cccc(CCNC(=O)OC(C)(C)C)c3)c2)N=C1N.COc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cncc(C#N)c3)cs2)cn1.
What is the InChIKey of 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-benzylurea;3-[[2-amino-4-(3-ethenylphenyl)-4-methyl-5-oxoimidazol-1-yl]methyl]-N-prop-2-enylbenzamide;5-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;tert-butyl N-[2-[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl]ethyl]carbamate?
The InChIKey is UIKYTJHTBAGREM-QEWBXWKWSA-N. The full InChI is InChI=1S/C29H32N4O3.C26H26ClN5O2.C23H24N4O2.C22H20N6O2S/c1-28(2,3)36-27(35)31-17-16-20-10-8-11-21(18-20)22-12-9-15-24(19-22)29(23-13-6-5-7-14-23)25(34)33(4)26(30)32-29;1-26(23(33)32(2)24(28)31-26)20-10-6-9-18(13-20)22-14-21(27)12-11-19(22)16-30-25(34)29-15-17-7-4-3-5-8-17;1-4-12-25-20(28)18-10-6-9-17(13-18)15-27-21(29)23(3,26-22(27)24)19-11-7-8-16(5-2)14-19;1-22(17-7-16(12-31-17)15-6-13(8-23)9-25-10-15)19(20(29)28(2)21(24)27-22)14-4-5-18(30-3)26-11-14/h5-15,18-19H,16-17H2,1-4H3,(H2,30,32)(H,31,35);3-14H,15-16H2,1-2H3,(H2,28,31)(H2,29,30,34);4-11,13-14H,1-2,12,15H2,3H3,(H2,24,26)(H,25,28);4-7,9-12,19H,1-3H3,(H2,24,27)/t;;;19?,22-/m...1/s1.
What are the key properties of 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-benzylurea;3-[[2-amino-4-(3-ethenylphenyl)-4-methyl-5-oxoimidazol-1-yl]methyl]-N-prop-2-enylbenzamide;5-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;tert-butyl N-[2-[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl]ethyl]carbamate?
1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-benzylurea;3-[[2-amino-4-(3-ethenylphenyl)-4-methyl-5-oxoimidazol-1-yl]methyl]-N-prop-2-enylbenzamide;5-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;tert-butyl N-[2-[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl]ethyl]carbamate has a molecular weight of 1781.56 g/mol, XLogP of 14.15, 23 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-benzylurea;3-[[2-amino-4-(3-ethenylphenyl)-4-methyl-5-oxoimidazol-1-yl]methyl]-N-prop-2-enylbenzamide;5-[5-[(4S)-2-amino-5-(6-methoxy-3-pyridinyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;tert-butyl N-[2-[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 161101122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).