1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine

C82H77Cl3N22O11 — CID 158319516

IUPAC1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine
SMILESNC1CCOCC1.O=[N+]([O-])c1c(Cl)nc(Cl)nc1-c1ccccc1.O=[N+]([O-])c1c(NC2CCOCC2)nc(-n2cnc3ccccc32)nc1-c1ccccc1.O=[N+]([O-])c1c(NC2CCOCC2)nc(Cl)nc1-c1ccccc1.O=c1[nH]c2c(-c3ccccc3)nc(-n3cnc4ccccc43)nc2n1C1CCOCC1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C23H20N6O2.C22H20N6O3.C15H15ClN4O3.C10H5Cl2N3O2.C7H6N2.C5H11NO/c30-23-26-20-19(15-6-2-1-3-7-15)25-22(28-14-24-17-8-4-5-9-18(17)28)27-21(20)29(23)16-10-12-31-13-11-16;29-28(30)20-19(15-6-2-1-3-7-15)25-22(26-21(20)24-16-10-12-31-13-11-16)27-14-23-17-8-4-5-9-18(17)27;16-15-18-12(10-4-2-1-3-5-10)13(20(21)22)14(19-15)17-11-6-8-23-9-7-11;11-9-8(15(16)17)7(13-10(12)14-9)6-4-2-1-3-5-6;1-2-4-7-6(3-1)8-5-9-7;6-5-1-3-7-4-2-5/h1-9,14,16H,10-13H2,(H,26,30);1-9,14,16H,10-13H2,(H,24,25,26);1-5,11H,6-9H2,(H,17,18,19);1-5H;1-5H,(H,8,9);5H,1-4,6H2
InChIKeyGORBFGVRDDPRKB-UHFFFAOYSA-N
MW1653.02 g/mol
LogP15.80
Rot. Bonds14

About 1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine

1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine (PubChem CID 158319516) has the molecular formula C82H77Cl3N22O11 and a molecular weight of 1653.02 g/mol. Its IUPAC name is 1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine.

Molecular Properties

Compound Name1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine
PubChem CID158319516
Molecular FormulaC82H77Cl3N22O11
Molecular Weight1653.02 g/mol
Exact Mass1650.52
IUPAC Name1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine
SMILESNC1CCOCC1.O=[N+]([O-])c1c(Cl)nc(Cl)nc1-c1ccccc1.O=[N+]([O-])c1c(NC2CCOCC2)nc(-n2cnc3ccccc32)nc1-c1ccccc1.O=[N+]([O-])c1c(NC2CCOCC2)nc(Cl)nc1-c1ccccc1.O=c1[nH]c2c(-c3ccccc3)nc(-n3cnc4ccccc43)nc2n1C1CCOCC1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C23H20N6O2.C22H20N6O3.C15H15ClN4O3.C10H5Cl2N3O2.C7H6N2.C5H11NO/c30-23-26-20-19(15-6-2-1-3-7-15)25-22(28-14-24-17-8-4-5-9-18(17)28)27-21(20)29(23)16-10-12-31-13-11-16;29-28(30)20-19(15-6-2-1-3-7-15)25-22(26-21(20)24-16-10-12-31-13-11-16)27-14-23-17-8-4-5-9-18(17)27;16-15-18-12(10-4-2-1-3-5-10)13(20(21)22)14(19-15)17-11-6-8-23-9-7-11;11-9-8(15(16)17)7(13-10(12)14-9)6-4-2-1-3-5-6;1-2-4-7-6(3-1)8-5-9-7;6-5-1-3-7-4-2-5/h1-9,14,16H,10-13H2,(H,26,30);1-9,14,16H,10-13H2,(H,24,25,26);1-5,11H,6-9H2,(H,17,18,19);1-5H;1-5H,(H,8,9);5H,1-4,6H2
InChIKeyGORBFGVRDDPRKB-UHFFFAOYSA-N
XLogP15.80
TPSA421.65 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds14
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001653.02
LogP ≤ 515.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine with MolForge

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Launch Full Analysis

Related Compounds

CID 157752526
CID 157752526
lithium;benzene;6-chloro-7-methyl-8-phenylpurine;bis(6-chloro-9-methyl-8-phenylpurine);bis(6-chloro-9-methylpurine);6-chloro-7-methyl-9H-purin-7-ium;methane;nitrobenzene
CID 158194817
6-amino-2-(butylamino)-9-[(4-chloro-3-nitrophenyl)methyl]-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one;2-N-butyl-7H-purine-2,6-diamine
CID 158505211
2-N-[4-(1H-benzimidazol-2-ylamino)cyclohexyl]pyridine-2,3-diamine;4-N-(1H-benzimidazol-2-yl)-1-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine;2-chloro-1H-benzimidazole;2-chloro-3-nitropyridine;cyclohexane-1,4-diamine;methane;N-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)cyclohexyl]-1H-benzimidazol-2-amine;4-[(3-nitro-2-pyridinyl)methyl]cyclohexan-1-amine;tetramethoxymethane
CID 158641698
2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;3-methyloxan-4-amine;oxolane
CID 158970840
1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-6-cyclohexa-2,4-dien-1-yl-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine
CID 159560311
2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;3-methyloxan-4-amine;oxolane
CID 160041889
3-[1-[5-amino-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one;6-chloro-N-methyl-5-nitropyrimidin-4-amine;3-[1-(8,9-dimethylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;methane;3-[1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;1,1,1-trimethoxyethane
CID 160279937
acetyl chloride;N-(4-aminophenyl)acetamide;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]acetamide;4-nitroaniline;N-(4-nitrophenyl)acetamide
CID 161784116

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine?
The IUPAC name of 1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine (CID 158319516) is 1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine.
What is the SMILES notation for 1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine?
The canonical SMILES for 1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine is NC1CCOCC1.O=[N+]([O-])c1c(Cl)nc(Cl)nc1-c1ccccc1.O=[N+]([O-])c1c(NC2CCOCC2)nc(-n2cnc3ccccc32)nc1-c1ccccc1.O=[N+]([O-])c1c(NC2CCOCC2)nc(Cl)nc1-c1ccccc1.O=c1[nH]c2c(-c3ccccc3)nc(-n3cnc4ccccc43)nc2n1C1CCOCC1.c1ccc2[nH]cnc2c1.
What is the InChIKey of 1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine?
The InChIKey is GORBFGVRDDPRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2.C22H20N6O3.C15H15ClN4O3.C10H5Cl2N3O2.C7H6N2.C5H11NO/c30-23-26-20-19(15-6-2-1-3-7-15)25-22(28-14-24-17-8-4-5-9-18(17)28)27-21(20)29(23)16-10-12-31-13-11-16;29-28(30)20-19(15-6-2-1-3-7-15)25-22(26-21(20)24-16-10-12-31-13-11-16)27-14-23-17-8-4-5-9-18(17)27;16-15-18-12(10-4-2-1-3-5-10)13(20(21)22)14(19-15)17-11-6-8-23-9-7-11;11-9-8(15(16)17)7(13-10(12)14-9)6-4-2-1-3-5-6;1-2-4-7-6(3-1)8-5-9-7;6-5-1-3-7-4-2-5/h1-9,14,16H,10-13H2,(H,26,30);1-9,14,16H,10-13H2,(H,24,25,26);1-5,11H,6-9H2,(H,17,18,19);1-5H;1-5H,(H,8,9);5H,1-4,6H2.
What are the key properties of 1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine?
1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine has a molecular weight of 1653.02 g/mol, XLogP of 15.80, 14 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine is sourced from PubChem (CID 158319516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).