N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide;4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;(3,4-dimethoxyphenyl)boronic acid;4-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoic acid;4-formylbenzoic acid

C90H89BCl3N17O18 — CID 157074994

IUPACN-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide;4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;(3,4-dimethoxyphenyl)boronic acid;4-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoic acid;4-formylbenzoic acid
SMILESCOc1ccc(-c2cc(Cl)nc(N)n2)cc1OC.COc1ccc(-c2ccnc(N)n2)cc1OC.COc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1OC.COc1ccc(-c2ccnc(NCc3ccc(C(=O)O)cc3)n2)cc1OC.COc1ccc(B(O)O)cc1OC.Nc1nc(Cl)cc(Cl)n1.O=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H25N5O3.C20H19N3O4.C12H12ClN3O2.C12H13N3O2.C8H11BO4.C8H6O3.C4H3Cl2N3/c1-33-23-12-11-19(15-24(23)34-2)21-13-14-28-26(31-21)29-16-17-7-9-18(10-8-17)25(32)30-22-6-4-3-5-20(22)27;1-26-17-8-7-15(11-18(17)27-2)16-9-10-21-20(23-16)22-12-13-3-5-14(6-4-13)19(24)25;1-17-9-4-3-7(5-10(9)18-2)8-6-11(13)16-12(14)15-8;1-16-10-4-3-8(7-11(10)17-2)9-5-6-14-12(13)15-9;1-12-7-4-3-6(9(10)11)5-8(7)13-2;9-5-6-1-3-7(4-2-6)8(10)11;5-2-1-3(6)9-4(7)8-2/h3-15H,16,27H2,1-2H3,(H,30,32)(H,28,29,31);3-11H,12H2,1-2H3,(H,24,25)(H,21,22,23);3-6H,1-2H3,(H2,14,15,16);3-7H,1-2H3,(H2,13,14,15);3-5,10-11H,1-2H3;1-5H,(H,10,11);1H,(H2,7,8,9)
InChIKeyACWHEZJQZZRMFU-UHFFFAOYSA-N
MW1813.97 g/mol
LogP14.16
Rot. Bonds26

About N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide;4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;(3,4-dimethoxyphenyl)boronic acid;4-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoic acid;4-formylbenzoic acid

N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide;4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;(3,4-dimethoxyphenyl)boronic acid;4-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoic acid;4-formylbenzoic acid (PubChem CID 157074994) has the molecular formula C90H89BCl3N17O18 and a molecular weight of 1813.97 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide;4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;(3,4-dimethoxyphenyl)boronic acid;4-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoic acid;4-formylbenzoic acid.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide;4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;(3,4-dimethoxyphenyl)boronic acid;4-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoic acid;4-formylbenzoic acid
PubChem CID157074994
Molecular FormulaC90H89BCl3N17O18
Molecular Weight1813.97 g/mol
Exact Mass1811.57
IUPAC NameN-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide;4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;(3,4-dimethoxyphenyl)boronic acid;4-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoic acid;4-formylbenzoic acid
SMILESCOc1ccc(-c2cc(Cl)nc(N)n2)cc1OC.COc1ccc(-c2ccnc(N)n2)cc1OC.COc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1OC.COc1ccc(-c2ccnc(NCc3ccc(C(=O)O)cc3)n2)cc1OC.COc1ccc(B(O)O)cc1OC.Nc1nc(Cl)cc(Cl)n1.O=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H25N5O3.C20H19N3O4.C12H12ClN3O2.C12H13N3O2.C8H11BO4.C8H6O3.C4H3Cl2N3/c1-33-23-12-11-19(15-24(23)34-2)21-13-14-28-26(31-21)29-16-17-7-9-18(10-8-17)25(32)30-22-6-4-3-5-20(22)27;1-26-17-8-7-15(11-18(17)27-2)16-9-10-21-20(23-16)22-12-13-3-5-14(6-4-13)19(24)25;1-17-9-4-3-7(5-10(9)18-2)8-6-11(13)16-12(14)15-8;1-16-10-4-3-8(7-11(10)17-2)9-5-6-14-12(13)15-9;1-12-7-4-3-6(9(10)11)5-8(7)13-2;9-5-6-1-3-7(4-2-6)8(10)11;5-2-1-3(6)9-4(7)8-2/h3-15H,16,27H2,1-2H3,(H,30,32)(H,28,29,31);3-11H,12H2,1-2H3,(H,24,25)(H,21,22,23);3-6H,1-2H3,(H2,14,15,16);3-7H,1-2H3,(H2,13,14,15);3-5,10-11H,1-2H3;1-5H,(H,10,11);1H,(H2,7,8,9)
InChIKeyACWHEZJQZZRMFU-UHFFFAOYSA-N
XLogP14.16
TPSA510.57 Ų
H-Bond Donors11
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001813.97
LogP ≤ 514.16
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide;4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;(3,4-dimethoxyphenyl)boronic acid;4-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoic acid;4-formylbenzoic acid with MolForge

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Related Compounds

2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 157113778
4-(3,4-dimethoxyphenyl)-N-pyridin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide;4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carbonyl chloride;4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid;pyridin-4-amine
CID 157598056
4-amino-4-iminobutanoic acid;3,4-dichlorobenzaldehyde;bis(N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]propanamide);[(E)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enyl]-dimethylazanium;3-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-N-(piperidin-3-ylmethyl)propanamide;3-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]propanoic acid;(1-methylpiperidin-3-yl)methanamine
CID 157554648
N-(2-aminophenyl)-4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzamide;2-chloro-4-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;2,4-dichloropyrimidine;4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid;(3-fluoro-4-phenylmethoxyphenyl)boronic acid;methane;methyl 4-(aminomethyl)benzoate;methyl 4-[[[4-(3-fluoro-4-hydroxyphenyl)pyrimidin-2-yl]amino]methyl]benzoate;methyl 4-[[[4-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoate;hydrochloride
CID 157704266
2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 157848859
N-(2-aminophenyl)-4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzamide;2-chloro-4-(3-fluoro-4-phenylmethoxyphenyl)pyrimidine;2,4-dichloropyrimidine;4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid;(3-fluoro-4-phenylmethoxyphenyl)boronic acid;methyl 4-(aminomethyl)benzoate;methyl 4-[[[4-(3-fluoro-4-hydroxyphenyl)pyrimidin-2-yl]amino]methyl]benzoate;methyl 4-[[[4-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoate;hydrochloride
CID 157975395
N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide;4-(2-chloropyrimidin-4-yl)benzaldehyde;4-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]morpholine;2,4-dichloropyrimidine;(4-formylphenyl)boronic acid;methyl 4-(aminomethyl)benzoate
CID 159499458

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide;4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;(3,4-dimethoxyphenyl)boronic acid;4-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoic acid;4-formylbenzoic acid?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide;4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;(3,4-dimethoxyphenyl)boronic acid;4-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoic acid;4-formylbenzoic acid (CID 157074994) is N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide;4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;(3,4-dimethoxyphenyl)boronic acid;4-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoic acid;4-formylbenzoic acid.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide;4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;(3,4-dimethoxyphenyl)boronic acid;4-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoic acid;4-formylbenzoic acid?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide;4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;(3,4-dimethoxyphenyl)boronic acid;4-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoic acid;4-formylbenzoic acid is COc1ccc(-c2cc(Cl)nc(N)n2)cc1OC.COc1ccc(-c2ccnc(N)n2)cc1OC.COc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1OC.COc1ccc(-c2ccnc(NCc3ccc(C(=O)O)cc3)n2)cc1OC.COc1ccc(B(O)O)cc1OC.Nc1nc(Cl)cc(Cl)n1.O=Cc1ccc(C(=O)O)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide;4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;(3,4-dimethoxyphenyl)boronic acid;4-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoic acid;4-formylbenzoic acid?
The InChIKey is ACWHEZJQZZRMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3.C20H19N3O4.C12H12ClN3O2.C12H13N3O2.C8H11BO4.C8H6O3.C4H3Cl2N3/c1-33-23-12-11-19(15-24(23)34-2)21-13-14-28-26(31-21)29-16-17-7-9-18(10-8-17)25(32)30-22-6-4-3-5-20(22)27;1-26-17-8-7-15(11-18(17)27-2)16-9-10-21-20(23-16)22-12-13-3-5-14(6-4-13)19(24)25;1-17-9-4-3-7(5-10(9)18-2)8-6-11(13)16-12(14)15-8;1-16-10-4-3-8(7-11(10)17-2)9-5-6-14-12(13)15-9;1-12-7-4-3-6(9(10)11)5-8(7)13-2;9-5-6-1-3-7(4-2-6)8(10)11;5-2-1-3(6)9-4(7)8-2/h3-15H,16,27H2,1-2H3,(H,30,32)(H,28,29,31);3-11H,12H2,1-2H3,(H,24,25)(H,21,22,23);3-6H,1-2H3,(H2,14,15,16);3-7H,1-2H3,(H2,13,14,15);3-5,10-11H,1-2H3;1-5H,(H,10,11);1H,(H2,7,8,9).
What are the key properties of N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide;4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;(3,4-dimethoxyphenyl)boronic acid;4-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoic acid;4-formylbenzoic acid?
N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide;4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;(3,4-dimethoxyphenyl)boronic acid;4-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoic acid;4-formylbenzoic acid has a molecular weight of 1813.97 g/mol, XLogP of 14.16, 26 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide;4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;(3,4-dimethoxyphenyl)boronic acid;4-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoic acid;4-formylbenzoic acid is sourced from PubChem (CID 157074994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).