aniline;6-bromo-1-(2-chloropyrimidin-4-yl)indole;4-(6-bromoindol-1-yl)-N-phenylpyrimidin-2-amine;methane

C37H31Br2ClN8 — CID 157438091

IUPACaniline;6-bromo-1-(2-chloropyrimidin-4-yl)indole;4-(6-bromoindol-1-yl)-N-phenylpyrimidin-2-amine;methane
SMILESBrc1ccc2ccn(-c3ccnc(Nc4ccccc4)n3)c2c1.C.Clc1nccc(-n2ccc3ccc(Br)cc32)n1.Nc1ccccc1
InChIInChI=1S/C18H13BrN4.C12H7BrClN3.C6H7N.CH4/c19-14-7-6-13-9-11-23(16(13)12-14)17-8-10-20-18(22-17)21-15-4-2-1-3-5-15;13-9-2-1-8-4-6-17(10(8)7-9)11-3-5-15-12(14)16-11;7-6-4-2-1-3-5-6;/h1-12H,(H,20,21,22);1-7H;1-5H,7H2;1H4
InChIKeyBRIOOPDLSXROGT-UHFFFAOYSA-N
MW782.97 g/mol
LogP10.67
Rot. Bonds4

About aniline;6-bromo-1-(2-chloropyrimidin-4-yl)indole;4-(6-bromoindol-1-yl)-N-phenylpyrimidin-2-amine;methane

aniline;6-bromo-1-(2-chloropyrimidin-4-yl)indole;4-(6-bromoindol-1-yl)-N-phenylpyrimidin-2-amine;methane (PubChem CID 157438091) has the molecular formula C37H31Br2ClN8 and a molecular weight of 782.97 g/mol. Its IUPAC name is aniline;6-bromo-1-(2-chloropyrimidin-4-yl)indole;4-(6-bromoindol-1-yl)-N-phenylpyrimidin-2-amine;methane.

Molecular Properties

Compound Nameaniline;6-bromo-1-(2-chloropyrimidin-4-yl)indole;4-(6-bromoindol-1-yl)-N-phenylpyrimidin-2-amine;methane
PubChem CID157438091
Molecular FormulaC37H31Br2ClN8
Molecular Weight782.97 g/mol
Exact Mass780.07
IUPAC Nameaniline;6-bromo-1-(2-chloropyrimidin-4-yl)indole;4-(6-bromoindol-1-yl)-N-phenylpyrimidin-2-amine;methane
SMILESBrc1ccc2ccn(-c3ccnc(Nc4ccccc4)n3)c2c1.C.Clc1nccc(-n2ccc3ccc(Br)cc32)n1.Nc1ccccc1
InChIInChI=1S/C18H13BrN4.C12H7BrClN3.C6H7N.CH4/c19-14-7-6-13-9-11-23(16(13)12-14)17-8-10-20-18(22-17)21-15-4-2-1-3-5-15;13-9-2-1-8-4-6-17(10(8)7-9)11-3-5-15-12(14)16-11;7-6-4-2-1-3-5-6;/h1-12H,(H,20,21,22);1-7H;1-5H,7H2;1H4
InChIKeyBRIOOPDLSXROGT-UHFFFAOYSA-N
XLogP10.67
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.97
LogP ≤ 510.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-8-methyl-8H-pyrrolo[3,2-g]quinazolin-4-amine
CID 5328285
N-(3-bromophenyl)-5-methyl-5H-pyrimido[5,4-b]indol-4-amine
CID 5328386
N-(3-bromophenyl)-9-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 5328393
N-(3-bromophenyl)-8-[2-(dimethylamino)ethyl]-8H-pyrrolo[3,2-g]quinazolin-4-amine
CID 5328287
N-(3-bromophenyl)-8-[3-(dimethylamino)propyl]-8H-pyrrolo[3,2-g]quinazolin-4-amine
CID 5328288
N-(3-bromophenyl)-5-methylpyrimido[5,4-b]indol-4-amine;hydrochloride
CID 18184369
4-(6-Bromoindol-1-yl)pyrimidin-2-amine
CID 71560541
N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-9H-pyrimido[4,5-b]indol-4-amine
CID 5328394
4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 10047098
2-(4-Bromophenyl)-3-[[4-[[2-(4-bromophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine
CID 122183061
3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile
CID 166633981
4-(4-Bromophenyl)-6-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]pyrimidin-2-amine
CID 168286164

Frequently Asked Questions

What is the IUPAC name of aniline;6-bromo-1-(2-chloropyrimidin-4-yl)indole;4-(6-bromoindol-1-yl)-N-phenylpyrimidin-2-amine;methane?
The IUPAC name of aniline;6-bromo-1-(2-chloropyrimidin-4-yl)indole;4-(6-bromoindol-1-yl)-N-phenylpyrimidin-2-amine;methane (CID 157438091) is aniline;6-bromo-1-(2-chloropyrimidin-4-yl)indole;4-(6-bromoindol-1-yl)-N-phenylpyrimidin-2-amine;methane.
What is the SMILES notation for aniline;6-bromo-1-(2-chloropyrimidin-4-yl)indole;4-(6-bromoindol-1-yl)-N-phenylpyrimidin-2-amine;methane?
The canonical SMILES for aniline;6-bromo-1-(2-chloropyrimidin-4-yl)indole;4-(6-bromoindol-1-yl)-N-phenylpyrimidin-2-amine;methane is Brc1ccc2ccn(-c3ccnc(Nc4ccccc4)n3)c2c1.C.Clc1nccc(-n2ccc3ccc(Br)cc32)n1.Nc1ccccc1.
What is the InChIKey of aniline;6-bromo-1-(2-chloropyrimidin-4-yl)indole;4-(6-bromoindol-1-yl)-N-phenylpyrimidin-2-amine;methane?
The InChIKey is BRIOOPDLSXROGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4.C12H7BrClN3.C6H7N.CH4/c19-14-7-6-13-9-11-23(16(13)12-14)17-8-10-20-18(22-17)21-15-4-2-1-3-5-15;13-9-2-1-8-4-6-17(10(8)7-9)11-3-5-15-12(14)16-11;7-6-4-2-1-3-5-6;/h1-12H,(H,20,21,22);1-7H;1-5H,7H2;1H4.
What are the key properties of aniline;6-bromo-1-(2-chloropyrimidin-4-yl)indole;4-(6-bromoindol-1-yl)-N-phenylpyrimidin-2-amine;methane?
aniline;6-bromo-1-(2-chloropyrimidin-4-yl)indole;4-(6-bromoindol-1-yl)-N-phenylpyrimidin-2-amine;methane has a molecular weight of 782.97 g/mol, XLogP of 10.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;6-bromo-1-(2-chloropyrimidin-4-yl)indole;4-(6-bromoindol-1-yl)-N-phenylpyrimidin-2-amine;methane is sourced from PubChem (CID 157438091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).