4-(5-bromo-1H-indol-3-yl)-5-chloropyrimidin-2-amine;4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine;methane

C25H21Br2ClN8 — CID 159505569

IUPAC4-(5-bromo-1H-indol-3-yl)-5-chloropyrimidin-2-amine;4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine;methane
SMILESC.Nc1ncc(Cl)c(-c2c[nH]c3ccc(Br)cc23)n1.Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1
InChIInChI=1S/C12H8BrClN4.C12H9BrN4.CH4/c13-6-1-2-10-7(3-6)8(4-16-10)11-9(14)5-17-12(15)18-11;13-7-1-2-10-8(5-7)9(6-16-10)11-3-4-15-12(14)17-11;/h1-5,16H,(H2,15,17,18);1-6,16H,(H2,14,15,17);1H4
InChIKeyLZYBZZCEGGTCQC-UHFFFAOYSA-N
MW628.76 g/mol
LogP7.23
Rot. Bonds2

About 4-(5-bromo-1H-indol-3-yl)-5-chloropyrimidin-2-amine;4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine;methane

4-(5-bromo-1H-indol-3-yl)-5-chloropyrimidin-2-amine;4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine;methane (PubChem CID 159505569) has the molecular formula C25H21Br2ClN8 and a molecular weight of 628.76 g/mol. Its IUPAC name is 4-(5-bromo-1H-indol-3-yl)-5-chloropyrimidin-2-amine;4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine;methane.

Molecular Properties

Compound Name4-(5-bromo-1H-indol-3-yl)-5-chloropyrimidin-2-amine;4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine;methane
PubChem CID159505569
Molecular FormulaC25H21Br2ClN8
Molecular Weight628.76 g/mol
Exact Mass625.99
IUPAC Name4-(5-bromo-1H-indol-3-yl)-5-chloropyrimidin-2-amine;4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine;methane
SMILESC.Nc1ncc(Cl)c(-c2c[nH]c3ccc(Br)cc23)n1.Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1
InChIInChI=1S/C12H8BrClN4.C12H9BrN4.CH4/c13-6-1-2-10-7(3-6)8(4-16-10)11-9(14)5-17-12(15)18-11;13-7-1-2-10-8(5-7)9(6-16-10)11-3-4-15-12(14)17-11;/h1-5,16H,(H2,15,17,18);1-6,16H,(H2,14,15,17);1H4
InChIKeyLZYBZZCEGGTCQC-UHFFFAOYSA-N
XLogP7.23
TPSA135.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-bromo-1H-indazol-3-yl)pyrimidin-2-amine
CID 170898403
4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 91462753
5-bromo-3-(4-chlorophenyl)-1H-indole
CID 132595154
N-[6-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]pyrazin-2-yl]-N',N'-diethylethane-1,2-diamine
CID 90656761
4-[3-bromo-5-(1H-indol-4-yl)phenyl]pyrimidin-2-amine
CID 25114879
4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 44623244
3-[4,5-bis(4-bromophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
CID 11180628
4-(4-chloro-3-pyridinyl)pyrimidin-2-amine
CID 130049220
4-(4-amino-2-chlorophenyl)pyrimidin-2-amine
CID 118540127
4-(2,4-dichlorophenyl)pyrimidin-2-amine
CID 4773592
5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;cyclohexane;4-[[fluoro(methyl)amino]methyl]aniline
CID 145063522
5-chloro-4-(5-methoxy-1H-indol-3-yl)-N-methylpyrimidin-2-amine
CID 123591416

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1H-indol-3-yl)-5-chloropyrimidin-2-amine;4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine;methane?
The IUPAC name of 4-(5-bromo-1H-indol-3-yl)-5-chloropyrimidin-2-amine;4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine;methane (CID 159505569) is 4-(5-bromo-1H-indol-3-yl)-5-chloropyrimidin-2-amine;4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine;methane.
What is the SMILES notation for 4-(5-bromo-1H-indol-3-yl)-5-chloropyrimidin-2-amine;4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine;methane?
The canonical SMILES for 4-(5-bromo-1H-indol-3-yl)-5-chloropyrimidin-2-amine;4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine;methane is C.Nc1ncc(Cl)c(-c2c[nH]c3ccc(Br)cc23)n1.Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1.
What is the InChIKey of 4-(5-bromo-1H-indol-3-yl)-5-chloropyrimidin-2-amine;4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine;methane?
The InChIKey is LZYBZZCEGGTCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN4.C12H9BrN4.CH4/c13-6-1-2-10-7(3-6)8(4-16-10)11-9(14)5-17-12(15)18-11;13-7-1-2-10-8(5-7)9(6-16-10)11-3-4-15-12(14)17-11;/h1-5,16H,(H2,15,17,18);1-6,16H,(H2,14,15,17);1H4.
What are the key properties of 4-(5-bromo-1H-indol-3-yl)-5-chloropyrimidin-2-amine;4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine;methane?
4-(5-bromo-1H-indol-3-yl)-5-chloropyrimidin-2-amine;4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine;methane has a molecular weight of 628.76 g/mol, XLogP of 7.23, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1H-indol-3-yl)-5-chloropyrimidin-2-amine;4-(5-bromo-1H-indol-3-yl)pyrimidin-2-amine;methane is sourced from PubChem (CID 159505569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).