2-N-(11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;dihydrochloride

C16H18Cl2F3N5 — CID 142695870

IUPAC2-N-(11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;dihydrochloride
SMILESCc1nc(Nc2ccc3c(c2)C2CCC3N2)nc(N)c1C(F)(F)F.Cl.Cl
InChIInChI=1S/C16H16F3N5.2ClH/c1-7-13(16(17,18)19)14(20)24-15(21-7)22-8-2-3-9-10(6-8)12-5-4-11(9)23-12;;/h2-3,6,11-12,23H,4-5H2,1H3,(H3,20,21,22,24);2*1H
InChIKeyWSUHMNBOHBPWHF-UHFFFAOYSA-N
MW408.26 g/mol
LogP4.45
Rot. Bonds2

About 2-N-(11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;dihydrochloride

2-N-(11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;dihydrochloride (PubChem CID 142695870) has the molecular formula C16H18Cl2F3N5 and a molecular weight of 408.26 g/mol. Its IUPAC name is 2-N-(11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name2-N-(11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;dihydrochloride
PubChem CID142695870
Molecular FormulaC16H18Cl2F3N5
Molecular Weight408.26 g/mol
Exact Mass407.09
IUPAC Name2-N-(11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;dihydrochloride
SMILESCc1nc(Nc2ccc3c(c2)C2CCC3N2)nc(N)c1C(F)(F)F.Cl.Cl
InChIInChI=1S/C16H16F3N5.2ClH/c1-7-13(16(17,18)19)14(20)24-15(21-7)22-8-2-3-9-10(6-8)12-5-4-11(9)23-12;;/h2-3,6,11-12,23H,4-5H2,1H3,(H3,20,21,22,24);2*1H
InChIKeyWSUHMNBOHBPWHF-UHFFFAOYSA-N
XLogP4.45
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-N-(11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;dihydrochloride with MolForge

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Related Compounds

5-(4-((3,5-Difluorobenzyl)amino)phenyl)-6-ethylpyrimidine-2,4-diamine
CID 6914633
N~2~-benzyl-6-methyl-N~4~-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 1929483
5-methyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51349278
4-N-butyl-5-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylpyrimidine-2,4-diamine
CID 135271017
4-N-cyclopentyl-6-methyl-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 44525760
3-[[4-(1,3-Dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 44526871
1-(3-Fluorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine
CID 44532428
2-[4-[2-(3-Fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
CID 44532563
2-(4-Methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine
CID 44532564
2-[4-(Hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
CID 44532565
6-methyl-2-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-4-N-phenylpyrimidine-2,4-diamine
CID 46225972
4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine
CID 162645460

Frequently Asked Questions

What is the IUPAC name of 2-N-(11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;dihydrochloride?
The IUPAC name of 2-N-(11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;dihydrochloride (CID 142695870) is 2-N-(11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;dihydrochloride.
What is the SMILES notation for 2-N-(11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;dihydrochloride?
The canonical SMILES for 2-N-(11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;dihydrochloride is Cc1nc(Nc2ccc3c(c2)C2CCC3N2)nc(N)c1C(F)(F)F.Cl.Cl.
What is the InChIKey of 2-N-(11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;dihydrochloride?
The InChIKey is WSUHMNBOHBPWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5.2ClH/c1-7-13(16(17,18)19)14(20)24-15(21-7)22-8-2-3-9-10(6-8)12-5-4-11(9)23-12;;/h2-3,6,11-12,23H,4-5H2,1H3,(H3,20,21,22,24);2*1H.
What are the key properties of 2-N-(11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;dihydrochloride?
2-N-(11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;dihydrochloride has a molecular weight of 408.26 g/mol, XLogP of 4.45, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 142695870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).