2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

C20H19F3N4O3 — CID 117091406

IUPAC2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H19F3N4O3/c1-28-15-10-14(11-16(29-2)18(15)30-3)25-17-8-9-24-19(27-17)26-13-6-4-12(5-7-13)20(21,22)23/h4-11H,1-3H3,(H2,24,25,26,27)
InChIKeyYMVGILRBKZGLLS-UHFFFAOYSA-N
MW420.39 g/mol
LogP5.01
Rot. Bonds7

About 2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 117091406) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID117091406
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H19F3N4O3/c1-28-15-10-14(11-16(29-2)18(15)30-3)25-17-8-9-24-19(27-17)26-13-6-4-12(5-7-13)20(21,22)23/h4-11H,1-3H3,(H2,24,25,26,27)
InChIKeyYMVGILRBKZGLLS-UHFFFAOYSA-N
XLogP5.01
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-(3,5-dimethylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902638
methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 112905576
2-N-[(4-methoxyphenyl)methyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112892604
4-N-(3,4,5-trimethoxyphenyl)-2-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112903224
2-N-(4-tert-butylphenyl)-4-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112903407
2-N-(2-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903653
2-N-cyclopentyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112884414
[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea
CID 151561300
4-N-(2,5-dimethylphenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902505
4-N-[(4-methoxyphenyl)methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112892502
1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905570
4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112897317

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 117091406) is 2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc(OC)c1OC.
What is the InChIKey of 2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is YMVGILRBKZGLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-28-15-10-14(11-16(29-2)18(15)30-3)25-17-8-9-24-19(27-17)26-13-6-4-12(5-7-13)20(21,22)23/h4-11H,1-3H3,(H2,24,25,26,27).
What are the key properties of 2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 420.39 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 117091406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).