5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine

C26H22Cl2F3N5O — CID 90131203

IUPAC5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
SMILESCCc1ncnc(N(CCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)Cc2ccc(Cl)nc2)c1Cl
InChIInChI=1S/C26H22Cl2F3N5O/c1-2-21-24(28)25(35-16-34-21)36(15-18-5-9-22(27)32-13-18)12-11-17-3-7-20(8-4-17)37-23-10-6-19(14-33-23)26(29,30)31/h3-10,13-14,16H,2,11-12,15H2,1H3
InChIKeyODBCTPPGPOKUEZ-UHFFFAOYSA-N
MW548.40 g/mol
LogP7.20
Rot. Bonds9

About 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine

5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine (PubChem CID 90131203) has the molecular formula C26H22Cl2F3N5O and a molecular weight of 548.40 g/mol. Its IUPAC name is 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
PubChem CID90131203
Molecular FormulaC26H22Cl2F3N5O
Molecular Weight548.40 g/mol
Exact Mass547.12
IUPAC Name5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
SMILESCCc1ncnc(N(CCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)Cc2ccc(Cl)nc2)c1Cl
InChIInChI=1S/C26H22Cl2F3N5O/c1-2-21-24(28)25(35-16-34-21)36(15-18-5-9-22(27)32-13-18)12-11-17-3-7-20(8-4-17)37-23-10-6-19(14-33-23)26(29,30)31/h3-10,13-14,16H,2,11-12,15H2,1H3
InChIKeyODBCTPPGPOKUEZ-UHFFFAOYSA-N
XLogP7.20
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.40
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine (CID 90131203) is 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine is CCc1ncnc(N(CCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)Cc2ccc(Cl)nc2)c1Cl.
What is the InChIKey of 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is ODBCTPPGPOKUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F3N5O/c1-2-21-24(28)25(35-16-34-21)36(15-18-5-9-22(27)32-13-18)12-11-17-3-7-20(8-4-17)37-23-10-6-19(14-33-23)26(29,30)31/h3-10,13-14,16H,2,11-12,15H2,1H3.
What are the key properties of 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine?
5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 548.40 g/mol, XLogP of 7.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 90131203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).