aniline;N-(2-benzylpyrimidin-4-yl)-2-methyl-1H-indol-5-amine;N-(2-chloropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloropyrimidine;N,N-diethylethanamine;2-methyl-1H-indol-5-amine

C58H63Cl3N14 — CID 158673278

IUPACaniline;N-(2-benzylpyrimidin-4-yl)-2-methyl-1H-indol-5-amine;N-(2-chloropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloropyrimidine;N,N-diethylethanamine;2-methyl-1H-indol-5-amine
SMILESCCN(CC)CC.Cc1cc2cc(N)ccc2[nH]1.Cc1cc2cc(Nc3ccnc(Cc4ccccc4)n3)ccc2[nH]1.Cc1cc2cc(Nc3ccnc(Cl)n3)ccc2[nH]1.Clc1ccnc(Cl)n1.Nc1ccccc1
InChIInChI=1S/C20H18N4.C13H11ClN4.C9H10N2.C6H7N.C6H15N.C4H2Cl2N2/c1-14-11-16-13-17(7-8-18(16)22-14)23-19-9-10-21-20(24-19)12-15-5-3-2-4-6-15;1-8-6-9-7-10(2-3-11(9)16-8)17-12-4-5-15-13(14)18-12;1-6-4-7-5-8(10)2-3-9(7)11-6;7-6-4-2-1-3-5-6;1-4-7(5-2)6-3;5-3-1-2-7-4(6)8-3/h2-11,13,22H,12H2,1H3,(H,21,23,24);2-7,16H,1H3,(H,15,17,18);2-5,11H,10H2,1H3;1-5H,7H2;4-6H2,1-3H3;1-2H
InChIKeyIEFATEGERXSBII-UHFFFAOYSA-N
MW1062.60 g/mol
LogP14.72
Rot. Bonds9

About aniline;N-(2-benzylpyrimidin-4-yl)-2-methyl-1H-indol-5-amine;N-(2-chloropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloropyrimidine;N,N-diethylethanamine;2-methyl-1H-indol-5-amine

aniline;N-(2-benzylpyrimidin-4-yl)-2-methyl-1H-indol-5-amine;N-(2-chloropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloropyrimidine;N,N-diethylethanamine;2-methyl-1H-indol-5-amine (PubChem CID 158673278) has the molecular formula C58H63Cl3N14 and a molecular weight of 1062.60 g/mol. Its IUPAC name is aniline;N-(2-benzylpyrimidin-4-yl)-2-methyl-1H-indol-5-amine;N-(2-chloropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloropyrimidine;N,N-diethylethanamine;2-methyl-1H-indol-5-amine.

Molecular Properties

Compound Nameaniline;N-(2-benzylpyrimidin-4-yl)-2-methyl-1H-indol-5-amine;N-(2-chloropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloropyrimidine;N,N-diethylethanamine;2-methyl-1H-indol-5-amine
PubChem CID158673278
Molecular FormulaC58H63Cl3N14
Molecular Weight1062.60 g/mol
Exact Mass1060.44
IUPAC Nameaniline;N-(2-benzylpyrimidin-4-yl)-2-methyl-1H-indol-5-amine;N-(2-chloropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloropyrimidine;N,N-diethylethanamine;2-methyl-1H-indol-5-amine
SMILESCCN(CC)CC.Cc1cc2cc(N)ccc2[nH]1.Cc1cc2cc(Nc3ccnc(Cc4ccccc4)n3)ccc2[nH]1.Cc1cc2cc(Nc3ccnc(Cl)n3)ccc2[nH]1.Clc1ccnc(Cl)n1.Nc1ccccc1
InChIInChI=1S/C20H18N4.C13H11ClN4.C9H10N2.C6H7N.C6H15N.C4H2Cl2N2/c1-14-11-16-13-17(7-8-18(16)22-14)23-19-9-10-21-20(24-19)12-15-5-3-2-4-6-15;1-8-6-9-7-10(2-3-11(9)16-8)17-12-4-5-15-13(14)18-12;1-6-4-7-5-8(10)2-3-9(7)11-6;7-6-4-2-1-3-5-6;1-4-7(5-2)6-3;5-3-1-2-7-4(6)8-3/h2-11,13,22H,12H2,1H3,(H,21,23,24);2-7,16H,1H3,(H,15,17,18);2-5,11H,10H2,1H3;1-5H,7H2;4-6H2,1-3H3;1-2H
InChIKeyIEFATEGERXSBII-UHFFFAOYSA-N
XLogP14.72
TPSA204.05 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001062.60
LogP ≤ 514.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze aniline;N-(2-benzylpyrimidin-4-yl)-2-methyl-1H-indol-5-amine;N-(2-chloropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloropyrimidine;N,N-diethylethanamine;2-methyl-1H-indol-5-amine with MolForge

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Launch Full Analysis

Related Compounds

4-N-[1-[(3-chlorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine
CID 162142925
N*2*,N*4*-Bis-(1H-indol-5-yl)-pyrimidine-2,4-diamine
CID 44401628
N4-(1H-indol-5-yl)-6-phenethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44586577
4-N-(3-chlorophenyl)-6-N-(1H-indol-3-ylmethyl)quinazoline-4,6-diamine
CID 72164484
4-N-(1H-indol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 141481847
4-indol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 166072360
N-1H-indol-5-yl-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 46887397
N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 137633885
5-chloro-4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 171347404
4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 171349914
N-[4-[2-(4-chlorophenyl)imidazol-1-yl]pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine
CID 172452078
N2,N4-bis(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine
CID 25104141

Frequently Asked Questions

What is the IUPAC name of aniline;N-(2-benzylpyrimidin-4-yl)-2-methyl-1H-indol-5-amine;N-(2-chloropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloropyrimidine;N,N-diethylethanamine;2-methyl-1H-indol-5-amine?
The IUPAC name of aniline;N-(2-benzylpyrimidin-4-yl)-2-methyl-1H-indol-5-amine;N-(2-chloropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloropyrimidine;N,N-diethylethanamine;2-methyl-1H-indol-5-amine (CID 158673278) is aniline;N-(2-benzylpyrimidin-4-yl)-2-methyl-1H-indol-5-amine;N-(2-chloropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloropyrimidine;N,N-diethylethanamine;2-methyl-1H-indol-5-amine.
What is the SMILES notation for aniline;N-(2-benzylpyrimidin-4-yl)-2-methyl-1H-indol-5-amine;N-(2-chloropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloropyrimidine;N,N-diethylethanamine;2-methyl-1H-indol-5-amine?
The canonical SMILES for aniline;N-(2-benzylpyrimidin-4-yl)-2-methyl-1H-indol-5-amine;N-(2-chloropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloropyrimidine;N,N-diethylethanamine;2-methyl-1H-indol-5-amine is CCN(CC)CC.Cc1cc2cc(N)ccc2[nH]1.Cc1cc2cc(Nc3ccnc(Cc4ccccc4)n3)ccc2[nH]1.Cc1cc2cc(Nc3ccnc(Cl)n3)ccc2[nH]1.Clc1ccnc(Cl)n1.Nc1ccccc1.
What is the InChIKey of aniline;N-(2-benzylpyrimidin-4-yl)-2-methyl-1H-indol-5-amine;N-(2-chloropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloropyrimidine;N,N-diethylethanamine;2-methyl-1H-indol-5-amine?
The InChIKey is IEFATEGERXSBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4.C13H11ClN4.C9H10N2.C6H7N.C6H15N.C4H2Cl2N2/c1-14-11-16-13-17(7-8-18(16)22-14)23-19-9-10-21-20(24-19)12-15-5-3-2-4-6-15;1-8-6-9-7-10(2-3-11(9)16-8)17-12-4-5-15-13(14)18-12;1-6-4-7-5-8(10)2-3-9(7)11-6;7-6-4-2-1-3-5-6;1-4-7(5-2)6-3;5-3-1-2-7-4(6)8-3/h2-11,13,22H,12H2,1H3,(H,21,23,24);2-7,16H,1H3,(H,15,17,18);2-5,11H,10H2,1H3;1-5H,7H2;4-6H2,1-3H3;1-2H.
What are the key properties of aniline;N-(2-benzylpyrimidin-4-yl)-2-methyl-1H-indol-5-amine;N-(2-chloropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloropyrimidine;N,N-diethylethanamine;2-methyl-1H-indol-5-amine?
aniline;N-(2-benzylpyrimidin-4-yl)-2-methyl-1H-indol-5-amine;N-(2-chloropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloropyrimidine;N,N-diethylethanamine;2-methyl-1H-indol-5-amine has a molecular weight of 1062.60 g/mol, XLogP of 14.72, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;N-(2-benzylpyrimidin-4-yl)-2-methyl-1H-indol-5-amine;N-(2-chloropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloropyrimidine;N,N-diethylethanamine;2-methyl-1H-indol-5-amine is sourced from PubChem (CID 158673278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).