2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine

C20H16F3N5 — CID 175569427

IUPAC2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILESCc1cccc2c(-c3nc(-c4c(N)cccc4N)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C20H16F3N5/c1-10-4-2-5-11-12(8-26-17(10)11)18-13(20(21,22)23)9-27-19(28-18)16-14(24)6-3-7-15(16)25/h2-9,26H,24-25H2,1H3
InChIKeyGWKASZPQIXSHOF-UHFFFAOYSA-N
MW383.38 g/mol
LogP4.78
Rot. Bonds2

About 2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine

2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine (PubChem CID 175569427) has the molecular formula C20H16F3N5 and a molecular weight of 383.38 g/mol. Its IUPAC name is 2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
PubChem CID175569427
Molecular FormulaC20H16F3N5
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC Name2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILESCc1cccc2c(-c3nc(-c4c(N)cccc4N)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C20H16F3N5/c1-10-4-2-5-11-12(8-26-17(10)11)18-13(20(21,22)23)9-27-19(28-18)16-14(24)6-3-7-15(16)25/h2-9,26H,24-25H2,1H3
InChIKeyGWKASZPQIXSHOF-UHFFFAOYSA-N
XLogP4.78
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(7-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 175569372
3-[5-methoxy-4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 175569424
4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 121284499
3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile
CID 175858861
3-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 175569382
1-(7-methyl-1H-indol-3-yl)isoquinoline
CID 118449722
3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid
CID 170129730
2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol
CID 167145484
3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6-fluoro-7-methylsulfanyl-1H-indole
CID 163214404
(1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol
CID 167145555
cis-(1R,2S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol
CID 167145476
trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 172805674

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
The IUPAC name of 2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine (CID 175569427) is 2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine is Cc1cccc2c(-c3nc(-c4c(N)cccc4N)ncc3C(F)(F)F)c[nH]c12.
What is the InChIKey of 2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
The InChIKey is GWKASZPQIXSHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5/c1-10-4-2-5-11-12(8-26-17(10)11)18-13(20(21,22)23)9-27-19(28-18)16-14(24)6-3-7-15(16)25/h2-9,26H,24-25H2,1H3.
What are the key properties of 2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine has a molecular weight of 383.38 g/mol, XLogP of 4.78, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 175569427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).