5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine

C20H19Cl2F3N4OS — CID 144699931

IUPAC5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCCc1ncnc(N(CCc2ccc(OCC(F)(F)F)cc2)Cc2cnc(Cl)s2)c1Cl
InChIInChI=1S/C20H19Cl2F3N4OS/c1-2-16-17(21)18(28-12-27-16)29(10-15-9-26-19(22)31-15)8-7-13-3-5-14(6-4-13)30-11-20(23,24)25/h3-6,9,12H,2,7-8,10-11H2,1H3
InChIKeyNKTOETFSLVGSPI-UHFFFAOYSA-N
MW491.37 g/mol
LogP5.99
Rot. Bonds9

About 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine

5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 144699931) has the molecular formula C20H19Cl2F3N4OS and a molecular weight of 491.37 g/mol. Its IUPAC name is 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine
PubChem CID144699931
Molecular FormulaC20H19Cl2F3N4OS
Molecular Weight491.37 g/mol
Exact Mass490.06
IUPAC Name5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCCc1ncnc(N(CCc2ccc(OCC(F)(F)F)cc2)Cc2cnc(Cl)s2)c1Cl
InChIInChI=1S/C20H19Cl2F3N4OS/c1-2-16-17(21)18(28-12-27-16)29(10-15-9-26-19(22)31-15)8-7-13-3-5-14(6-4-13)30-11-20(23,24)25/h3-6,9,12H,2,7-8,10-11H2,1H3
InChIKeyNKTOETFSLVGSPI-UHFFFAOYSA-N
XLogP5.99
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine (CID 144699931) is 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine is CCc1ncnc(N(CCc2ccc(OCC(F)(F)F)cc2)Cc2cnc(Cl)s2)c1Cl.
What is the InChIKey of 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is NKTOETFSLVGSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N4OS/c1-2-16-17(21)18(28-12-27-16)29(10-15-9-26-19(22)31-15)8-7-13-3-5-14(6-4-13)30-11-20(23,24)25/h3-6,9,12H,2,7-8,10-11H2,1H3.
What are the key properties of 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine?
5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 491.37 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 144699931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).