5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine

C20H18ClF3N4O — CID 90131349

IUPAC5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
SMILESCCc1ncnc(NC(C)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl
InChIInChI=1S/C20H18ClF3N4O/c1-3-16-18(21)19(27-11-26-16)28-12(2)13-4-7-15(8-5-13)29-17-9-6-14(10-25-17)20(22,23)24/h4-12H,3H2,1-2H3,(H,26,27,28)
InChIKeyMLNXHOIDLCZTAV-UHFFFAOYSA-N
MW422.84 g/mol
LogP6.07
Rot. Bonds6

About 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine

5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine (PubChem CID 90131349) has the molecular formula C20H18ClF3N4O and a molecular weight of 422.84 g/mol. Its IUPAC name is 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
PubChem CID90131349
Molecular FormulaC20H18ClF3N4O
Molecular Weight422.84 g/mol
Exact Mass422.11
IUPAC Name5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
SMILESCCc1ncnc(NC(C)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl
InChIInChI=1S/C20H18ClF3N4O/c1-3-16-18(21)19(27-11-26-16)28-12(2)13-4-7-15(8-5-13)29-17-9-6-14(10-25-17)20(22,23)24/h4-12H,3H2,1-2H3,(H,26,27,28)
InChIKeyMLNXHOIDLCZTAV-UHFFFAOYSA-N
XLogP6.07
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.84
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine (CID 90131349) is 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine is CCc1ncnc(NC(C)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl.
What is the InChIKey of 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is MLNXHOIDLCZTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O/c1-3-16-18(21)19(27-11-26-16)28-12(2)13-4-7-15(8-5-13)29-17-9-6-14(10-25-17)20(22,23)24/h4-12H,3H2,1-2H3,(H,26,27,28).
What are the key properties of 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine?
5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 422.84 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 90131349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).