3-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine

C20H20N6 — CID 154464004

IUPAC3-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
SMILESCc1c(Nc2nccc(-c3cn(C)c4ccccc34)n2)ccc(N)c1N
InChIInChI=1S/C20H20N6/c1-12-16(8-7-15(21)19(12)22)24-20-23-10-9-17(25-20)14-11-26(2)18-6-4-3-5-13(14)18/h3-11H,21-22H2,1-2H3,(H,23,24,25)
InChIKeyOJEGKCBABBWTGF-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.85
Rot. Bonds3

About 3-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine

3-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine (PubChem CID 154464004) has the molecular formula C20H20N6 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name3-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
PubChem CID154464004
Molecular FormulaC20H20N6
Molecular Weight344.42 g/mol
Exact Mass344.17
IUPAC Name3-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
SMILESCc1c(Nc2nccc(-c3cn(C)c4ccccc34)n2)ccc(N)c1N
InChIInChI=1S/C20H20N6/c1-12-16(8-7-15(21)19(12)22)24-20-23-10-9-17(25-20)14-11-26(2)18-6-4-3-5-13(14)18/h3-11H,21-22H2,1-2H3,(H,23,24,25)
InChIKeyOJEGKCBABBWTGF-UHFFFAOYSA-N
XLogP3.85
TPSA94.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 129143628
5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 165389266
4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
CID 121280266
1-N-[2,2-dideuterio-2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 141486871
1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 130412647
4-(1-methylindol-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 175832958
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
1-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]piperazin-1-yl]ethanone
CID 90781871
4-bromo-2-methoxy-5-nitroaniline;3-(2-chloropyrimidin-4-yl)-1-methylindole;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 159220544
4-N-(4-aminobutyl)-2-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 156788101
2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 165389273
N-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 165389251

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
The IUPAC name of 3-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine (CID 154464004) is 3-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine.
What is the SMILES notation for 3-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
The canonical SMILES for 3-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine is Cc1c(Nc2nccc(-c3cn(C)c4ccccc34)n2)ccc(N)c1N.
What is the InChIKey of 3-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
The InChIKey is OJEGKCBABBWTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6/c1-12-16(8-7-15(21)19(12)22)24-20-23-10-9-17(25-20)14-11-26(2)18-6-4-3-5-13(14)18/h3-11H,21-22H2,1-2H3,(H,23,24,25).
What are the key properties of 3-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
3-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine has a molecular weight of 344.42 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine is sourced from PubChem (CID 154464004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).