6-chloro-N-[3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]aniline

C46H47Cl3N12O2 — CID 161092792

IUPAC6-chloro-N-[3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]aniline
SMILESClc1cc(Cl)ncn1.Clc1cc(Nc2cccc(Cn3c(CN4CCOCC4)nc4ccccc43)c2)ncn1.Nc1cccc(Cn2c(CN3CCOCC3)nc3ccccc32)c1
InChIInChI=1S/C23H23ClN6O.C19H22N4O.C4H2Cl2N2/c24-21-13-22(26-16-25-21)27-18-5-3-4-17(12-18)14-30-20-7-2-1-6-19(20)28-23(30)15-29-8-10-31-11-9-29;20-16-5-3-4-15(12-16)13-23-18-7-2-1-6-17(18)21-19(23)14-22-8-10-24-11-9-22;5-3-1-4(6)8-2-7-3/h1-7,12-13,16H,8-11,14-15H2,(H,25,26,27);1-7,12H,8-11,13-14,20H2;1-2H
InChIKeyUHKBLJPFIGDCNP-UHFFFAOYSA-N
MW906.32 g/mol
LogP8.39
Rot. Bonds10

About 6-chloro-N-[3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]aniline

6-chloro-N-[3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]aniline (PubChem CID 161092792) has the molecular formula C46H47Cl3N12O2 and a molecular weight of 906.32 g/mol. Its IUPAC name is 6-chloro-N-[3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name6-chloro-N-[3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]aniline
PubChem CID161092792
Molecular FormulaC46H47Cl3N12O2
Molecular Weight906.32 g/mol
Exact Mass904.30
IUPAC Name6-chloro-N-[3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]aniline
SMILESClc1cc(Cl)ncn1.Clc1cc(Nc2cccc(Cn3c(CN4CCOCC4)nc4ccccc43)c2)ncn1.Nc1cccc(Cn2c(CN3CCOCC3)nc3ccccc32)c1
InChIInChI=1S/C23H23ClN6O.C19H22N4O.C4H2Cl2N2/c24-21-13-22(26-16-25-21)27-18-5-3-4-17(12-18)14-30-20-7-2-1-6-19(20)28-23(30)15-29-8-10-31-11-9-29;20-16-5-3-4-15(12-16)13-23-18-7-2-1-6-17(18)21-19(23)14-22-8-10-24-11-9-22;5-3-1-4(6)8-2-7-3/h1-7,12-13,16H,8-11,14-15H2,(H,25,26,27);1-7,12H,8-11,13-14,20H2;1-2H
InChIKeyUHKBLJPFIGDCNP-UHFFFAOYSA-N
XLogP8.39
TPSA150.19 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.32
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-chloro-N-[3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]aniline with MolForge

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Related Compounds

2-(2,6-dichlorophenyl)-N-(6-morpholin-4-ylpyrimidin-4-yl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 53373594
2-(4-(6-(6-(2-(2-chloro-6-methylphenylamino)-1H-benzo[d]imidazol-1-yl)pyrimidin-4-ylamino)-2-methylpyrimidin-4-yl)piperazin-1-yl)ethanol
CID 15949712
N-(2-chloro-6-methylphenyl)-1-(6-(5-(2-morpholinoethyl)pyridin-2-ylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-amine
CID 15949887
N4-(6-(2-(2-chloro-6-methylphenylamino)-1H-benzo[d]imidazol-1-yl)pyrimidin-4-yl)-2-methyl-N6-(2-morpholinoethyl)pyrimidine-4,6-diamine
CID 15950062
N4-(6-(2-(2-chloro-6-methylphenylamino)-1H-benzo[d]imidazol-1-yl)pyrimidin-4-yl)-5-methyl-N6-(2-morpholinoethyl)pyrimidine-4,6-diamine
CID 15950063
N-(2-chloro-6-methylphenyl)-1-(6-(4-(morpholinomethyl)pyridin-2-ylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-amine
CID 25110690
9-cyclopentyl-2-morpholin-4-yl-N-[4-(morpholin-4-ylmethyl)phenyl]purin-6-amine
CID 142432628
5-[5-(4-Chlorophenyl)-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine
CID 137659276
[4-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 145983974
2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[3-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine
CID 155519778
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]morpholine-4-carboxamide
CID 155547378
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[3-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine
CID 155556204

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]aniline?
The IUPAC name of 6-chloro-N-[3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]aniline (CID 161092792) is 6-chloro-N-[3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]aniline.
What is the SMILES notation for 6-chloro-N-[3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]aniline?
The canonical SMILES for 6-chloro-N-[3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]aniline is Clc1cc(Cl)ncn1.Clc1cc(Nc2cccc(Cn3c(CN4CCOCC4)nc4ccccc43)c2)ncn1.Nc1cccc(Cn2c(CN3CCOCC3)nc3ccccc32)c1.
What is the InChIKey of 6-chloro-N-[3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]aniline?
The InChIKey is UHKBLJPFIGDCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O.C19H22N4O.C4H2Cl2N2/c24-21-13-22(26-16-25-21)27-18-5-3-4-17(12-18)14-30-20-7-2-1-6-19(20)28-23(30)15-29-8-10-31-11-9-29;20-16-5-3-4-15(12-16)13-23-18-7-2-1-6-17(18)21-19(23)14-22-8-10-24-11-9-22;5-3-1-4(6)8-2-7-3/h1-7,12-13,16H,8-11,14-15H2,(H,25,26,27);1-7,12H,8-11,13-14,20H2;1-2H.
What are the key properties of 6-chloro-N-[3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]aniline?
6-chloro-N-[3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]aniline has a molecular weight of 906.32 g/mol, XLogP of 8.39, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-[[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]methyl]aniline is sourced from PubChem (CID 161092792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).