2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C30H32F3N5O2 — CID 25103091

IUPAC2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCCN(CC)CCOc1ccc(Nc2ncc(-c3cccc(C(F)(F)F)c3)c(Nc3ccccc3OC)n2)cc1
InChIInChI=1S/C30H32F3N5O2/c1-4-38(5-2)17-18-40-24-15-13-23(14-16-24)35-29-34-20-25(21-9-8-10-22(19-21)30(31,32)33)28(37-29)36-26-11-6-7-12-27(26)39-3/h6-16,19-20H,4-5,17-18H2,1-3H3,(H2,34,35,36,37)
InChIKeyYHHHYECCLZVSLX-UHFFFAOYSA-N
MW551.61 g/mol
LogP7.38
Rot. Bonds12

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

2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 25103091) has the molecular formula C30H32F3N5O2 and a molecular weight of 551.61 g/mol. Its IUPAC name is 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID25103091
Molecular FormulaC30H32F3N5O2
Molecular Weight551.61 g/mol
Exact Mass551.25
IUPAC Name2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCCN(CC)CCOc1ccc(Nc2ncc(-c3cccc(C(F)(F)F)c3)c(Nc3ccccc3OC)n2)cc1
InChIInChI=1S/C30H32F3N5O2/c1-4-38(5-2)17-18-40-24-15-13-23(14-16-24)35-29-34-20-25(21-9-8-10-22(19-21)30(31,32)33)28(37-29)36-26-11-6-7-12-27(26)39-3/h6-16,19-20H,4-5,17-18H2,1-3H3,(H2,34,35,36,37)
InChIKeyYHHHYECCLZVSLX-UHFFFAOYSA-N
XLogP7.38
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 25103091) is 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is CCN(CC)CCOc1ccc(Nc2ncc(-c3cccc(C(F)(F)F)c3)c(Nc3ccccc3OC)n2)cc1.
What is the InChIKey of 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is YHHHYECCLZVSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O2/c1-4-38(5-2)17-18-40-24-15-13-23(14-16-24)35-29-34-20-25(21-9-8-10-22(19-21)30(31,32)33)28(37-29)36-26-11-6-7-12-27(26)39-3/h6-16,19-20H,4-5,17-18H2,1-3H3,(H2,34,35,36,37).
What are the key properties of 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 551.61 g/mol, XLogP of 7.38, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25103091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).