N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[4-methyl-5-[2-(oxan-2-yloxy)ethyl]-1,3-thiazol-2-yl]pyrimidin-2-amine

C23H25F3N4O3S — CID 58974774

IUPACN-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[4-methyl-5-[2-(oxan-2-yloxy)ethyl]-1,3-thiazol-2-yl]pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3nc(C)c(CCOC4CCCCO4)s3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H25F3N4O3S/c1-14-19(7-10-33-20-5-3-4-9-32-20)34-21(28-14)18-6-8-27-22(30-18)29-16-11-15(23(24,25)26)12-17(13-16)31-2/h6,8,11-13,20H,3-5,7,9-10H2,1-2H3,(H,27,29,30)
InChIKeyHFDWMIQCOGYITM-UHFFFAOYSA-N
MW494.54 g/mol
LogP5.77
Rot. Bonds8

About N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[4-methyl-5-[2-(oxan-2-yloxy)ethyl]-1,3-thiazol-2-yl]pyrimidin-2-amine

N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[4-methyl-5-[2-(oxan-2-yloxy)ethyl]-1,3-thiazol-2-yl]pyrimidin-2-amine (PubChem CID 58974774) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[4-methyl-5-[2-(oxan-2-yloxy)ethyl]-1,3-thiazol-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[4-methyl-5-[2-(oxan-2-yloxy)ethyl]-1,3-thiazol-2-yl]pyrimidin-2-amine
PubChem CID58974774
Molecular FormulaC23H25F3N4O3S
Molecular Weight494.54 g/mol
Exact Mass494.16
IUPAC NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[4-methyl-5-[2-(oxan-2-yloxy)ethyl]-1,3-thiazol-2-yl]pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3nc(C)c(CCOC4CCCCO4)s3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H25F3N4O3S/c1-14-19(7-10-33-20-5-3-4-9-32-20)34-21(28-14)18-6-8-27-22(30-18)29-16-11-15(23(24,25)26)12-17(13-16)31-2/h6,8,11-13,20H,3-5,7,9-10H2,1-2H3,(H,27,29,30)
InChIKeyHFDWMIQCOGYITM-UHFFFAOYSA-N
XLogP5.77
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[4-methyl-5-[2-(oxan-2-yloxy)ethyl]-1,3-thiazol-2-yl]pyrimidin-2-amine?
The IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[4-methyl-5-[2-(oxan-2-yloxy)ethyl]-1,3-thiazol-2-yl]pyrimidin-2-amine (CID 58974774) is N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[4-methyl-5-[2-(oxan-2-yloxy)ethyl]-1,3-thiazol-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[4-methyl-5-[2-(oxan-2-yloxy)ethyl]-1,3-thiazol-2-yl]pyrimidin-2-amine?
The canonical SMILES for N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[4-methyl-5-[2-(oxan-2-yloxy)ethyl]-1,3-thiazol-2-yl]pyrimidin-2-amine is COc1cc(Nc2nccc(-c3nc(C)c(CCOC4CCCCO4)s3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[4-methyl-5-[2-(oxan-2-yloxy)ethyl]-1,3-thiazol-2-yl]pyrimidin-2-amine?
The InChIKey is HFDWMIQCOGYITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3S/c1-14-19(7-10-33-20-5-3-4-9-32-20)34-21(28-14)18-6-8-27-22(30-18)29-16-11-15(23(24,25)26)12-17(13-16)31-2/h6,8,11-13,20H,3-5,7,9-10H2,1-2H3,(H,27,29,30).
What are the key properties of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[4-methyl-5-[2-(oxan-2-yloxy)ethyl]-1,3-thiazol-2-yl]pyrimidin-2-amine?
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[4-methyl-5-[2-(oxan-2-yloxy)ethyl]-1,3-thiazol-2-yl]pyrimidin-2-amine has a molecular weight of 494.54 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[4-methyl-5-[2-(oxan-2-yloxy)ethyl]-1,3-thiazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 58974774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).