N-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine

C21H19BrN4 — CID 102051740

IUPACN-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine
SMILESCc1cc(C)nc(NC(c2ccc(Br)cc2)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C21H19BrN4/c1-13-11-14(2)25-21(24-13)26-20(15-7-9-16(22)10-8-15)18-12-23-19-6-4-3-5-17(18)19/h3-12,20,23H,1-2H3,(H,24,25,26)
InChIKeyHUZWQWRGYZOQDV-UHFFFAOYSA-N
MW407.32 g/mol
LogP5.54
Rot. Bonds4

About N-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine

N-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine (PubChem CID 102051740) has the molecular formula C21H19BrN4 and a molecular weight of 407.32 g/mol. Its IUPAC name is N-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine
PubChem CID102051740
Molecular FormulaC21H19BrN4
Molecular Weight407.32 g/mol
Exact Mass406.08
IUPAC NameN-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine
SMILESCc1cc(C)nc(NC(c2ccc(Br)cc2)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C21H19BrN4/c1-13-11-14(2)25-21(24-13)26-20(15-7-9-16(22)10-8-15)18-12-23-19-6-4-3-5-17(18)19/h3-12,20,23H,1-2H3,(H,24,25,26)
InChIKeyHUZWQWRGYZOQDV-UHFFFAOYSA-N
XLogP5.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.32
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromophenyl)-(4-methylphenyl)sulfanylmethyl]-1H-indole
CID 102234751
4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid
CID 110453289
1-(1H-indol-3-yl)-N-methyl-1-phenylmethanamine
CID 11322318
N-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-N-methylaniline
CID 57379323
N-[[4-(dimethylamino)phenyl]-(1H-indol-3-yl)methyl]pyrimidin-4-amine
CID 110453278
N-[1H-indol-3-yl-(1,3,5-trimethylpyrazol-4-yl)methyl]pyrimidin-2-amine
CID 110453258
3-propan-2-yl-1H-indole
CID 12534824
1-(1H-indol-3-yl)-N-methyl-1-pyridazin-4-ylmethanamine
CID 112742650
1H-indol-3-yl-(2-methyl-4-pyridinyl)methanol
CID 112742788
methyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate
CID 132561917
N-[(2R)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-4-methoxybenzamide
CID 35124184
3-[bis(4-methoxyphenyl)methyl]-1H-indole
CID 4102319

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine?
The IUPAC name of N-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine (CID 102051740) is N-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine?
The canonical SMILES for N-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine is Cc1cc(C)nc(NC(c2ccc(Br)cc2)c2c[nH]c3ccccc23)n1.
What is the InChIKey of N-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine?
The InChIKey is HUZWQWRGYZOQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4/c1-13-11-14(2)25-21(24-13)26-20(15-7-9-16(22)10-8-15)18-12-23-19-6-4-3-5-17(18)19/h3-12,20,23H,1-2H3,(H,24,25,26).
What are the key properties of N-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine?
N-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine has a molecular weight of 407.32 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 102051740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).