4-methyl-3-[[4-[(2-methyl-1,3-oxazol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C18H17F3N6O2 — CID 59606309

IUPAC4-methyl-3-[[4-[(2-methyl-1,3-oxazol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1nc(CNc2nc(Nc3cc(C(N)=O)ccc3C)ncc2C(F)(F)F)co1
InChIInChI=1S/C18H17F3N6O2/c1-9-3-4-11(15(22)28)5-14(9)26-17-24-7-13(18(19,20)21)16(27-17)23-6-12-8-29-10(2)25-12/h3-5,7-8H,6H2,1-2H3,(H2,22,28)(H2,23,24,26,27)
InChIKeyQXNGCARHMHMNLF-UHFFFAOYSA-N
MW406.37 g/mol
LogP3.55
Rot. Bonds6

About 4-methyl-3-[[4-[(2-methyl-1,3-oxazol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

4-methyl-3-[[4-[(2-methyl-1,3-oxazol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 59606309) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is 4-methyl-3-[[4-[(2-methyl-1,3-oxazol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-methyl-3-[[4-[(2-methyl-1,3-oxazol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID59606309
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Name4-methyl-3-[[4-[(2-methyl-1,3-oxazol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1nc(CNc2nc(Nc3cc(C(N)=O)ccc3C)ncc2C(F)(F)F)co1
InChIInChI=1S/C18H17F3N6O2/c1-9-3-4-11(15(22)28)5-14(9)26-17-24-7-13(18(19,20)21)16(27-17)23-6-12-8-29-10(2)25-12/h3-5,7-8H,6H2,1-2H3,(H2,22,28)(H2,23,24,26,27)
InChIKeyQXNGCARHMHMNLF-UHFFFAOYSA-N
XLogP3.55
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-[(2-methyl-1,3-oxazol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-methyl-3-[[4-[(2-methyl-1,3-oxazol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 59606309) is 4-methyl-3-[[4-[(2-methyl-1,3-oxazol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-methyl-3-[[4-[(2-methyl-1,3-oxazol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-methyl-3-[[4-[(2-methyl-1,3-oxazol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is Cc1nc(CNc2nc(Nc3cc(C(N)=O)ccc3C)ncc2C(F)(F)F)co1.
What is the InChIKey of 4-methyl-3-[[4-[(2-methyl-1,3-oxazol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is QXNGCARHMHMNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-9-3-4-11(15(22)28)5-14(9)26-17-24-7-13(18(19,20)21)16(27-17)23-6-12-8-29-10(2)25-12/h3-5,7-8H,6H2,1-2H3,(H2,22,28)(H2,23,24,26,27).
What are the key properties of 4-methyl-3-[[4-[(2-methyl-1,3-oxazol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
4-methyl-3-[[4-[(2-methyl-1,3-oxazol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 406.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[4-[(2-methyl-1,3-oxazol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 59606309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).