2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

C21H19F3N4O2 — CID 117089102

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCc1cnc(NCc2ccc3c(c2)OCO3)nc1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O2/c1-13-9-26-20(27-11-15-5-6-17-18(8-15)30-12-29-17)28-19(13)25-10-14-3-2-4-16(7-14)21(22,23)24/h2-9H,10-12H2,1H3,(H2,25,26,27,28)
InChIKeyFNNYEBMNBTXLBI-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.76
Rot. Bonds6

About 2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 117089102) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID117089102
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCc1cnc(NCc2ccc3c(c2)OCO3)nc1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O2/c1-13-9-26-20(27-11-15-5-6-17-18(8-15)30-12-29-17)28-19(13)25-10-14-3-2-4-16(7-14)21(22,23)24/h2-9H,10-12H2,1H3,(H2,25,26,27,28)
InChIKeyFNNYEBMNBTXLBI-UHFFFAOYSA-N
XLogP4.76
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 117086891
2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 117088626
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 117087710
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 87237386
3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one
CID 46337519
4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine
CID 80824431
5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine
CID 167153847
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80806415
5-bromo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 63871875
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889857
6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117089840
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 117089102) is 2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is Cc1cnc(NCc2ccc3c(c2)OCO3)nc1NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is FNNYEBMNBTXLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-13-9-26-20(27-11-15-5-6-17-18(8-15)30-12-29-17)28-19(13)25-10-14-3-2-4-16(7-14)21(22,23)24/h2-9H,10-12H2,1H3,(H2,25,26,27,28).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 416.40 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 117089102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).