4-[2,4-diamino-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-5-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide

C22H17F3N6O3S — CID 171357666

IUPAC4-[2,4-diamino-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-5-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESNc1nc(N)c(-c2ccc(C(=O)Nc3cccc(OC(F)(F)F)c3)cc2)c(OCc2cncs2)n1
InChIInChI=1S/C22H17F3N6O3S/c23-22(24,25)34-15-3-1-2-14(8-15)29-19(32)13-6-4-12(5-7-13)17-18(26)30-21(27)31-20(17)33-10-16-9-28-11-35-16/h1-9,11H,10H2,(H,29,32)(H4,26,27,30,31)
InChIKeyMHDLMXOGZFKFQD-UHFFFAOYSA-N
MW502.48 g/mol
LogP4.49
Rot. Bonds7

About 4-[2,4-diamino-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-5-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide

4-[2,4-diamino-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-5-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 171357666) has the molecular formula C22H17F3N6O3S and a molecular weight of 502.48 g/mol. Its IUPAC name is 4-[2,4-diamino-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-5-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-[2,4-diamino-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-5-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
PubChem CID171357666
Molecular FormulaC22H17F3N6O3S
Molecular Weight502.48 g/mol
Exact Mass502.10
IUPAC Name4-[2,4-diamino-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-5-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESNc1nc(N)c(-c2ccc(C(=O)Nc3cccc(OC(F)(F)F)c3)cc2)c(OCc2cncs2)n1
InChIInChI=1S/C22H17F3N6O3S/c23-22(24,25)34-15-3-1-2-14(8-15)29-19(32)13-6-4-12(5-7-13)17-18(26)30-21(27)31-20(17)33-10-16-9-28-11-35-16/h1-9,11H,10H2,(H,29,32)(H4,26,27,30,31)
InChIKeyMHDLMXOGZFKFQD-UHFFFAOYSA-N
XLogP4.49
TPSA138.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-diamino-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-5-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-[2,4-diamino-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-5-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 171357666) is 4-[2,4-diamino-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-5-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-[2,4-diamino-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-5-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-[2,4-diamino-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-5-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide is Nc1nc(N)c(-c2ccc(C(=O)Nc3cccc(OC(F)(F)F)c3)cc2)c(OCc2cncs2)n1.
What is the InChIKey of 4-[2,4-diamino-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-5-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is MHDLMXOGZFKFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O3S/c23-22(24,25)34-15-3-1-2-14(8-15)29-19(32)13-6-4-12(5-7-13)17-18(26)30-21(27)31-20(17)33-10-16-9-28-11-35-16/h1-9,11H,10H2,(H,29,32)(H4,26,27,30,31).
What are the key properties of 4-[2,4-diamino-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-5-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
4-[2,4-diamino-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-5-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 502.48 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-diamino-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-5-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 171357666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).