6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine

C19H17ClF3N5O — CID 19153044

IUPAC6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine
SMILESCCOc1ccccc1Nc1ncnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c1N
InChIInChI=1S/C19H17ClF3N5O/c1-2-29-15-6-4-3-5-14(15)28-18-16(24)17(25-10-26-18)27-11-7-8-13(20)12(9-11)19(21,22)23/h3-10H,2,24H2,1H3,(H2,25,26,27,28)
InChIKeyIABMWPHQUJUCAY-UHFFFAOYSA-N
MW423.83 g/mol
LogP5.62
Rot. Bonds6

About 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine

6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine (PubChem CID 19153044) has the molecular formula C19H17ClF3N5O and a molecular weight of 423.83 g/mol. Its IUPAC name is 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine
PubChem CID19153044
Molecular FormulaC19H17ClF3N5O
Molecular Weight423.83 g/mol
Exact Mass423.11
IUPAC Name6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine
SMILESCCOc1ccccc1Nc1ncnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c1N
InChIInChI=1S/C19H17ClF3N5O/c1-2-29-15-6-4-3-5-14(15)28-18-16(24)17(25-10-26-18)27-11-7-8-13(20)12(9-11)19(21,22)23/h3-10H,2,24H2,1H3,(H2,25,26,27,28)
InChIKeyIABMWPHQUJUCAY-UHFFFAOYSA-N
XLogP5.62
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.83
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine (CID 19153044) is 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine is CCOc1ccccc1Nc1ncnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c1N.
What is the InChIKey of 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is IABMWPHQUJUCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O/c1-2-29-15-6-4-3-5-14(15)28-18-16(24)17(25-10-26-18)27-11-7-8-13(20)12(9-11)19(21,22)23/h3-10H,2,24H2,1H3,(H2,25,26,27,28).
What are the key properties of 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine?
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 423.83 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19153044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).