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

C23H25F3N4O4 — CID 59606250

IUPAC4-N-[2-(3-methoxyphenyl)ethyl]-5-(trifluoromethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cccc(CCNc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2C(F)(F)F)c1
InChIInChI=1S/C23H25F3N4O4/c1-31-16-7-5-6-14(10-16)8-9-27-21-17(23(24,25)26)13-28-22(30-21)29-15-11-18(32-2)20(34-4)19(12-15)33-3/h5-7,10-13H,8-9H2,1-4H3,(H2,27,28,29,30)
InChIKeyWYOMQIALKAMRDE-UHFFFAOYSA-N
MW478.47 g/mol
LogP4.93
Rot. Bonds10

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

4-N-[2-(3-methoxyphenyl)ethyl]-5-(trifluoromethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 59606250) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is 4-N-[2-(3-methoxyphenyl)ethyl]-5-(trifluoromethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(3-methoxyphenyl)ethyl]-5-(trifluoromethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID59606250
Molecular FormulaC23H25F3N4O4
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC Name4-N-[2-(3-methoxyphenyl)ethyl]-5-(trifluoromethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cccc(CCNc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2C(F)(F)F)c1
InChIInChI=1S/C23H25F3N4O4/c1-31-16-7-5-6-14(10-16)8-9-27-21-17(23(24,25)26)13-28-22(30-21)29-15-11-18(32-2)20(34-4)19(12-15)33-3/h5-7,10-13H,8-9H2,1-4H3,(H2,27,28,29,30)
InChIKeyWYOMQIALKAMRDE-UHFFFAOYSA-N
XLogP4.93
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid
CID 175696479
[3-[[5-chloro-4-[2-(3-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]phenyl]methanol
CID 58467923
2-N-(2,5-dimethoxyphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606295
5-chloro-4-N-[3-(3-methoxyphenyl)propyl]-2-N-phenylpyrimidine-2,4-diamine
CID 173107816
6-methoxy-N-[2-(3-methoxyphenyl)ethyl]pyridin-3-amine
CID 23440804
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112954190
4-(3-methoxyanilino)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 59145704
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112954189
4-N-(4-methoxyphenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895302
3-fluoro-N-[2-(3-methoxyphenyl)ethyl]pyridin-2-amine
CID 103741704
4-N-tert-butyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895252
5-chloro-3-fluoro-N-[2-(3-methoxyphenyl)ethyl]pyridin-2-amine
CID 103738561

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-methoxyphenyl)ethyl]-5-(trifluoromethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(3-methoxyphenyl)ethyl]-5-(trifluoromethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 59606250) is 4-N-[2-(3-methoxyphenyl)ethyl]-5-(trifluoromethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(3-methoxyphenyl)ethyl]-5-(trifluoromethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(3-methoxyphenyl)ethyl]-5-(trifluoromethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is COc1cccc(CCNc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2C(F)(F)F)c1.
What is the InChIKey of 4-N-[2-(3-methoxyphenyl)ethyl]-5-(trifluoromethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is WYOMQIALKAMRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O4/c1-31-16-7-5-6-14(10-16)8-9-27-21-17(23(24,25)26)13-28-22(30-21)29-15-11-18(32-2)20(34-4)19(12-15)33-3/h5-7,10-13H,8-9H2,1-4H3,(H2,27,28,29,30).
What are the key properties of 4-N-[2-(3-methoxyphenyl)ethyl]-5-(trifluoromethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
4-N-[2-(3-methoxyphenyl)ethyl]-5-(trifluoromethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 478.47 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3-methoxyphenyl)ethyl]-5-(trifluoromethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59606250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).