4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

C20H18F2N4O5 — CID 66931025

IUPAC4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cccc4c3OC(F)(F)O4)n2)cc(OC)c1OC
InChIInChI=1S/C20H18F2N4O5/c1-27-14-9-11(10-15(28-2)18(14)29-3)24-19-23-8-7-16(26-19)25-12-5-4-6-13-17(12)31-20(21,22)30-13/h4-10H,1-3H3,(H2,23,24,25,26)
InChIKeyMXSYKBJVFJRBPX-UHFFFAOYSA-N
MW432.38 g/mol
LogP4.31
Rot. Bonds7

About 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 66931025) has the molecular formula C20H18F2N4O5 and a molecular weight of 432.38 g/mol. Its IUPAC name is 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID66931025
Molecular FormulaC20H18F2N4O5
Molecular Weight432.38 g/mol
Exact Mass432.12
IUPAC Name4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cccc4c3OC(F)(F)O4)n2)cc(OC)c1OC
InChIInChI=1S/C20H18F2N4O5/c1-27-14-9-11(10-15(28-2)18(14)29-3)24-19-23-8-7-16(26-19)25-12-5-4-6-13-17(12)31-20(21,22)30-13/h4-10H,1-3H3,(H2,23,24,25,26)
InChIKeyMXSYKBJVFJRBPX-UHFFFAOYSA-N
XLogP4.31
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-N-(2-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903653
2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 117091406
4-N-(3,4,5-trimethoxyphenyl)-2-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112903224
[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea
CID 151561300
2-N-(2-ethyl-6-methylphenyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903070
2-N-(3-bromophenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904556
4-N-[(4-methoxyphenyl)methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112892502
2-N-cyclopentyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112884414
4-N-methyl-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112902093
4-N-(2-methoxyphenyl)-6-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112930468
4-N-quinolin-8-yl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23536693
5-N-(2-methoxyphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967104

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 66931025) is 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2nccc(Nc3cccc4c3OC(F)(F)O4)n2)cc(OC)c1OC.
What is the InChIKey of 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is MXSYKBJVFJRBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O5/c1-27-14-9-11(10-15(28-2)18(14)29-3)24-19-23-8-7-16(26-19)25-12-5-4-6-13-17(12)31-20(21,22)30-13/h4-10H,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 432.38 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 66931025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).