5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine

C20H17Cl2F3N4O — CID 90131212

IUPAC5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine
SMILESCCc1ncnc(NCCc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)nc2)c1Cl
InChIInChI=1S/C20H17Cl2F3N4O/c1-2-15-18(22)19(29-11-28-15)26-8-7-12-3-6-17(27-10-12)30-16-5-4-13(9-14(16)21)20(23,24)25/h3-6,9-11H,2,7-8H2,1H3,(H,26,28,29)
InChIKeyBUXLIDACRGBKGD-UHFFFAOYSA-N
MW457.28 g/mol
LogP6.21
Rot. Bonds7

About 5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine

5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine (PubChem CID 90131212) has the molecular formula C20H17Cl2F3N4O and a molecular weight of 457.28 g/mol. Its IUPAC name is 5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine
PubChem CID90131212
Molecular FormulaC20H17Cl2F3N4O
Molecular Weight457.28 g/mol
Exact Mass456.07
IUPAC Name5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine
SMILESCCc1ncnc(NCCc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)nc2)c1Cl
InChIInChI=1S/C20H17Cl2F3N4O/c1-2-15-18(22)19(29-11-28-15)26-8-7-12-3-6-17(27-10-12)30-16-5-4-13(9-14(16)21)20(23,24)25/h3-6,9-11H,2,7-8H2,1H3,(H,26,28,29)
InChIKeyBUXLIDACRGBKGD-UHFFFAOYSA-N
XLogP6.21
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.28
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine
CID 90131296
4-amino-1-[5-chloro-2-[[5-[2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]ethyl]-2-pyridinyl]oxy]phenyl]pyrimidin-2-one
CID 155471347
5,6-dichloro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
CID 90131355
5,6-dimethyl-N-[2-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]pyrimidin-4-amine
CID 155471346
5-chloro-6-ethyl-N-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]pyrimidin-4-amine
CID 175798753
5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
CID 90131350
5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
CID 90131349
N-[2-[3-propoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
CID 58174065
5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine
CID 118344893
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541781
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride
CID 162332013
N-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide
CID 155471230

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine (CID 90131212) is 5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine is CCc1ncnc(NCCc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)nc2)c1Cl.
What is the InChIKey of 5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine?
The InChIKey is BUXLIDACRGBKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N4O/c1-2-15-18(22)19(29-11-28-15)26-8-7-12-3-6-17(27-10-12)30-16-5-4-13(9-14(16)21)20(23,24)25/h3-6,9-11H,2,7-8H2,1H3,(H,26,28,29).
What are the key properties of 5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine?
5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine has a molecular weight of 457.28 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine is sourced from PubChem (CID 90131212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).