4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-(3-bromophenyl)-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]pyrimidine-2,4-diamine;4-N-(3-bromophenyl)-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine;N,N',N'-trimethylethane-1,2-diamine

C66H81Br3FN21O7 — CID 158266904

IUPAC4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-(3-bromophenyl)-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]pyrimidine-2,4-diamine;4-N-(3-bromophenyl)-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine;N,N',N'-trimethylethane-1,2-diamine
SMILESCNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(Nc2cccc(Br)c2)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(Nc2cccc(Br)c2)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C22H26BrN7O3.C22H28BrN7O.C17H13BrFN5O3.C5H14N2/c1-28(2)10-11-29(3)18-14-20(33-4)17(13-19(18)30(31)32)26-22-24-9-8-21(27-22)25-16-7-5-6-15(23)12-16;1-29(2)10-11-30(3)19-14-20(31-4)18(13-17(19)24)27-22-25-9-8-21(28-22)26-16-7-5-6-15(23)12-16;1-27-15-8-12(19)14(24(25)26)9-13(15)22-17-20-6-5-16(23-17)21-11-4-2-3-10(18)7-11;1-6-4-5-7(2)3/h5-9,12-14H,10-11H2,1-4H3,(H2,24,25,26,27);5-9,12-14H,10-11,24H2,1-4H3,(H2,25,26,27,28);2-9H,1H3,(H2,20,21,22,23);6H,4-5H2,1-3H3
InChIKeyGIOGLRVCEXNQSK-UHFFFAOYSA-N
MW1539.22 g/mol
LogP13.51
Rot. Bonds28

About 4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-(3-bromophenyl)-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]pyrimidine-2,4-diamine;4-N-(3-bromophenyl)-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine;N,N',N'-trimethylethane-1,2-diamine

4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-(3-bromophenyl)-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]pyrimidine-2,4-diamine;4-N-(3-bromophenyl)-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine;N,N',N'-trimethylethane-1,2-diamine (PubChem CID 158266904) has the molecular formula C66H81Br3FN21O7 and a molecular weight of 1539.22 g/mol. Its IUPAC name is 4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-(3-bromophenyl)-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]pyrimidine-2,4-diamine;4-N-(3-bromophenyl)-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine;N,N',N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound Name4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-(3-bromophenyl)-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]pyrimidine-2,4-diamine;4-N-(3-bromophenyl)-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine;N,N',N'-trimethylethane-1,2-diamine
PubChem CID158266904
Molecular FormulaC66H81Br3FN21O7
Molecular Weight1539.22 g/mol
Exact Mass1535.42
IUPAC Name4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-(3-bromophenyl)-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]pyrimidine-2,4-diamine;4-N-(3-bromophenyl)-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine;N,N',N'-trimethylethane-1,2-diamine
SMILESCNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(Nc2cccc(Br)c2)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(Nc2cccc(Br)c2)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C22H26BrN7O3.C22H28BrN7O.C17H13BrFN5O3.C5H14N2/c1-28(2)10-11-29(3)18-14-20(33-4)17(13-19(18)30(31)32)26-22-24-9-8-21(27-22)25-16-7-5-6-15(23)12-16;1-29(2)10-11-30(3)19-14-20(31-4)18(13-17(19)24)27-22-25-9-8-21(28-22)26-16-7-5-6-15(23)12-16;1-27-15-8-12(19)14(24(25)26)9-13(15)22-17-20-6-5-16(23-17)21-11-4-2-3-10(18)7-11;1-6-4-5-7(2)3/h5-9,12-14H,10-11H2,1-4H3,(H2,24,25,26,27);5-9,12-14H,10-11,24H2,1-4H3,(H2,25,26,27,28);2-9H,1H3,(H2,20,21,22,23);6H,4-5H2,1-3H3
InChIKeyGIOGLRVCEXNQSK-UHFFFAOYSA-N
XLogP13.51
TPSA317.74 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001539.22
LogP ≤ 513.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-(3-bromophenyl)-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]pyrimidine-2,4-diamine;4-N-(3-bromophenyl)-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine;N,N',N'-trimethylethane-1,2-diamine with MolForge

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Related Compounds

4-N-[4-(3-bromoanilino)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methanol
CID 145343691
N-[5-[[4-(3-bromoanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;prop-2-enoyl chloride
CID 158550300
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine
CID 160649642
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[(Z)-pent-3-enyl]pyrimidin-2-yl]benzene-1,4-diamine
CID 145177337
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindazol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130412642
1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 121280384
6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 171500377
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(2-methylbenzimidazol-1-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 118913232
4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 130412900
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 154593281
2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;3-chloropropanoyl chloride;N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;N,N',N'-trimethylethane-1,2-diamine
CID 167582525
1-N-[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 165389296

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-(3-bromophenyl)-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]pyrimidine-2,4-diamine;4-N-(3-bromophenyl)-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine;N,N',N'-trimethylethane-1,2-diamine?
The IUPAC name of 4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-(3-bromophenyl)-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]pyrimidine-2,4-diamine;4-N-(3-bromophenyl)-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine;N,N',N'-trimethylethane-1,2-diamine (CID 158266904) is 4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-(3-bromophenyl)-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]pyrimidine-2,4-diamine;4-N-(3-bromophenyl)-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine;N,N',N'-trimethylethane-1,2-diamine.
What is the SMILES notation for 4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-(3-bromophenyl)-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]pyrimidine-2,4-diamine;4-N-(3-bromophenyl)-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine;N,N',N'-trimethylethane-1,2-diamine?
The canonical SMILES for 4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-(3-bromophenyl)-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]pyrimidine-2,4-diamine;4-N-(3-bromophenyl)-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine;N,N',N'-trimethylethane-1,2-diamine is CNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(Nc2cccc(Br)c2)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(Nc2cccc(Br)c2)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(Nc2cccc(Br)c2)n1.
What is the InChIKey of 4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-(3-bromophenyl)-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]pyrimidine-2,4-diamine;4-N-(3-bromophenyl)-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine;N,N',N'-trimethylethane-1,2-diamine?
The InChIKey is GIOGLRVCEXNQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN7O3.C22H28BrN7O.C17H13BrFN5O3.C5H14N2/c1-28(2)10-11-29(3)18-14-20(33-4)17(13-19(18)30(31)32)26-22-24-9-8-21(27-22)25-16-7-5-6-15(23)12-16;1-29(2)10-11-30(3)19-14-20(31-4)18(13-17(19)24)27-22-25-9-8-21(28-22)26-16-7-5-6-15(23)12-16;1-27-15-8-12(19)14(24(25)26)9-13(15)22-17-20-6-5-16(23-17)21-11-4-2-3-10(18)7-11;1-6-4-5-7(2)3/h5-9,12-14H,10-11H2,1-4H3,(H2,24,25,26,27);5-9,12-14H,10-11,24H2,1-4H3,(H2,25,26,27,28);2-9H,1H3,(H2,20,21,22,23);6H,4-5H2,1-3H3.
What are the key properties of 4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-(3-bromophenyl)-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]pyrimidine-2,4-diamine;4-N-(3-bromophenyl)-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine;N,N',N'-trimethylethane-1,2-diamine?
4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-(3-bromophenyl)-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]pyrimidine-2,4-diamine;4-N-(3-bromophenyl)-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine;N,N',N'-trimethylethane-1,2-diamine has a molecular weight of 1539.22 g/mol, XLogP of 13.51, 28 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;4-N-(3-bromophenyl)-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]pyrimidine-2,4-diamine;4-N-(3-bromophenyl)-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine;N,N',N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 158266904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).