N-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]-2-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridin-4-amine

C23H19ClF3N5OS — CID 156565497

IUPACN-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]-2-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridin-4-amine
SMILESCC(C)Oc1ccc(-c2ncc(CNc3cc(-c4cscn4)nc(C(F)(F)F)c3)cn2)cc1Cl
InChIInChI=1S/C23H19ClF3N5OS/c1-13(2)33-20-4-3-15(5-17(20)24)22-29-9-14(10-30-22)8-28-16-6-18(19-11-34-12-31-19)32-21(7-16)23(25,26)27/h3-7,9-13H,8H2,1-2H3,(H,28,32)
InChIKeyXGTRBXXGUDRKOH-UHFFFAOYSA-N
MW505.95 g/mol
LogP6.73
Rot. Bonds7

About N-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]-2-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridin-4-amine

N-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]-2-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridin-4-amine (PubChem CID 156565497) has the molecular formula C23H19ClF3N5OS and a molecular weight of 505.95 g/mol. Its IUPAC name is N-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]-2-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]-2-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridin-4-amine
PubChem CID156565497
Molecular FormulaC23H19ClF3N5OS
Molecular Weight505.95 g/mol
Exact Mass505.10
IUPAC NameN-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]-2-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridin-4-amine
SMILESCC(C)Oc1ccc(-c2ncc(CNc3cc(-c4cscn4)nc(C(F)(F)F)c3)cn2)cc1Cl
InChIInChI=1S/C23H19ClF3N5OS/c1-13(2)33-20-4-3-15(5-17(20)24)22-29-9-14(10-30-22)8-28-16-6-18(19-11-34-12-31-19)32-21(7-16)23(25,26)27/h3-7,9-13H,8H2,1-2H3,(H,28,32)
InChIKeyXGTRBXXGUDRKOH-UHFFFAOYSA-N
XLogP6.73
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.95
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]-2-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]-2-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridin-4-amine (CID 156565497) is N-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]-2-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]-2-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]-2-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridin-4-amine is CC(C)Oc1ccc(-c2ncc(CNc3cc(-c4cscn4)nc(C(F)(F)F)c3)cn2)cc1Cl.
What is the InChIKey of N-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]-2-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridin-4-amine?
The InChIKey is XGTRBXXGUDRKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5OS/c1-13(2)33-20-4-3-15(5-17(20)24)22-29-9-14(10-30-22)8-28-16-6-18(19-11-34-12-31-19)32-21(7-16)23(25,26)27/h3-7,9-13H,8H2,1-2H3,(H,28,32).
What are the key properties of N-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]-2-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridin-4-amine?
N-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]-2-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridin-4-amine has a molecular weight of 505.95 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]-2-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 156565497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).