4-(1-benzyl-5-bromoindol-3-yl)-6-methylpyrimidin-2-amine

C20H17BrN4 — CID 42625004

IUPAC4-(1-benzyl-5-bromoindol-3-yl)-6-methylpyrimidin-2-amine
SMILESCc1cc(-c2cn(Cc3ccccc3)c3ccc(Br)cc23)nc(N)n1
InChIInChI=1S/C20H17BrN4/c1-13-9-18(24-20(22)23-13)17-12-25(11-14-5-3-2-4-6-14)19-8-7-15(21)10-16(17)19/h2-10,12H,11H2,1H3,(H2,22,23,24)
InChIKeyLCRDWRUWKMRCCE-UHFFFAOYSA-N
MW393.29 g/mol
LogP4.80
Rot. Bonds3

About 4-(1-benzyl-5-bromoindol-3-yl)-6-methylpyrimidin-2-amine

4-(1-benzyl-5-bromoindol-3-yl)-6-methylpyrimidin-2-amine (PubChem CID 42625004) has the molecular formula C20H17BrN4 and a molecular weight of 393.29 g/mol. Its IUPAC name is 4-(1-benzyl-5-bromoindol-3-yl)-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-benzyl-5-bromoindol-3-yl)-6-methylpyrimidin-2-amine
PubChem CID42625004
Molecular FormulaC20H17BrN4
Molecular Weight393.29 g/mol
Exact Mass392.06
IUPAC Name4-(1-benzyl-5-bromoindol-3-yl)-6-methylpyrimidin-2-amine
SMILESCc1cc(-c2cn(Cc3ccccc3)c3ccc(Br)cc23)nc(N)n1
InChIInChI=1S/C20H17BrN4/c1-13-9-18(24-20(22)23-13)17-12-25(11-14-5-3-2-4-6-14)19-8-7-15(21)10-16(17)19/h2-10,12H,11H2,1H3,(H2,22,23,24)
InChIKeyLCRDWRUWKMRCCE-UHFFFAOYSA-N
XLogP4.80
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-bromo-1-[3-(dimethylamino)propyl]indol-3-yl]pyrimidin-2-amine
CID 175086497
1-benzyl-5-bromo-2,3-dimethylindole
CID 25228820
4-(4-chlorophenyl)-6-(1-ethylindol-3-yl)pyrimidin-2-amine
CID 123323218
2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione
CID 126129311
4-(1-benzyl-6-methoxyindol-3-yl)-1,3-thiazol-2-amine
CID 2028696
1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole
CID 66552989
5-bromo-1-[(4-chlorophenyl)methyl]-3-iodoindole
CID 102364490
3-(2-amino-5-oxo-4H-imidazole-3-carbonyl)-1-benzyl-6-bromoquinolin-4-one
CID 118585681
2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid
CID 25106855
1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide
CID 126652525
ethyl 6-bromo-1-[(3-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674290
methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate
CID 118585678

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-5-bromoindol-3-yl)-6-methylpyrimidin-2-amine?
The IUPAC name of 4-(1-benzyl-5-bromoindol-3-yl)-6-methylpyrimidin-2-amine (CID 42625004) is 4-(1-benzyl-5-bromoindol-3-yl)-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(1-benzyl-5-bromoindol-3-yl)-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-(1-benzyl-5-bromoindol-3-yl)-6-methylpyrimidin-2-amine is Cc1cc(-c2cn(Cc3ccccc3)c3ccc(Br)cc23)nc(N)n1.
What is the InChIKey of 4-(1-benzyl-5-bromoindol-3-yl)-6-methylpyrimidin-2-amine?
The InChIKey is LCRDWRUWKMRCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4/c1-13-9-18(24-20(22)23-13)17-12-25(11-14-5-3-2-4-6-14)19-8-7-15(21)10-16(17)19/h2-10,12H,11H2,1H3,(H2,22,23,24).
What are the key properties of 4-(1-benzyl-5-bromoindol-3-yl)-6-methylpyrimidin-2-amine?
4-(1-benzyl-5-bromoindol-3-yl)-6-methylpyrimidin-2-amine has a molecular weight of 393.29 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-5-bromoindol-3-yl)-6-methylpyrimidin-2-amine is sourced from PubChem (CID 42625004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).