4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine

C20H25F4N5 — CID 156792466

IUPAC4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
SMILESCCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NCC2CCNCC2)c1F
InChIInChI=1S/C20H25F4N5/c1-2-29(12-15-3-5-16(6-4-15)20(22,23)24)19-17(21)18(27-13-28-19)26-11-14-7-9-25-10-8-14/h3-6,13-14,25H,2,7-12H2,1H3,(H,26,27,28)
InChIKeyDXOHXGPPTNHGKY-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.07
Rot. Bonds7

About 4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine

4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine (PubChem CID 156792466) has the molecular formula C20H25F4N5 and a molecular weight of 411.45 g/mol. Its IUPAC name is 4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
PubChem CID156792466
Molecular FormulaC20H25F4N5
Molecular Weight411.45 g/mol
Exact Mass411.20
IUPAC Name4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
SMILESCCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NCC2CCNCC2)c1F
InChIInChI=1S/C20H25F4N5/c1-2-29(12-15-3-5-16(6-4-15)20(22,23)24)19-17(21)18(27-13-28-19)26-11-14-7-9-25-10-8-14/h3-6,13-14,25H,2,7-12H2,1H3,(H,26,27,28)
InChIKeyDXOHXGPPTNHGKY-UHFFFAOYSA-N
XLogP4.07
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine (CID 156792466) is 4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine is CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NCC2CCNCC2)c1F.
What is the InChIKey of 4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine?
The InChIKey is DXOHXGPPTNHGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F4N5/c1-2-29(12-15-3-5-16(6-4-15)20(22,23)24)19-17(21)18(27-13-28-19)26-11-14-7-9-25-10-8-14/h3-6,13-14,25H,2,7-12H2,1H3,(H,26,27,28).
What are the key properties of 4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine?
4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine has a molecular weight of 411.45 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 156792466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).