2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone

C19H13F4N3O2 — CID 162557499

IUPAC2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone
SMILESO=C(CNc1cc(-c2ccc(OC(F)(F)F)c(F)c2)ncn1)c1ccccc1
InChIInChI=1S/C19H13F4N3O2/c20-14-8-13(6-7-17(14)28-19(21,22)23)15-9-18(26-11-25-15)24-10-16(27)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,24,25,26)
InChIKeyGDXPFVXKYVDKKA-UHFFFAOYSA-N
MW391.32 g/mol
LogP4.48
Rot. Bonds6

About 2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone

2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone (PubChem CID 162557499) has the molecular formula C19H13F4N3O2 and a molecular weight of 391.32 g/mol. Its IUPAC name is 2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone.

Molecular Properties

Compound Name2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone
PubChem CID162557499
Molecular FormulaC19H13F4N3O2
Molecular Weight391.32 g/mol
Exact Mass391.09
IUPAC Name2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone
SMILESO=C(CNc1cc(-c2ccc(OC(F)(F)F)c(F)c2)ncn1)c1ccccc1
InChIInChI=1S/C19H13F4N3O2/c20-14-8-13(6-7-17(14)28-19(21,22)23)15-9-18(26-11-25-15)24-10-16(27)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,24,25,26)
InChIKeyGDXPFVXKYVDKKA-UHFFFAOYSA-N
XLogP4.48
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone?
The IUPAC name of 2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone (CID 162557499) is 2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone.
What is the SMILES notation for 2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone?
The canonical SMILES for 2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone is O=C(CNc1cc(-c2ccc(OC(F)(F)F)c(F)c2)ncn1)c1ccccc1.
What is the InChIKey of 2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone?
The InChIKey is GDXPFVXKYVDKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O2/c20-14-8-13(6-7-17(14)28-19(21,22)23)15-9-18(26-11-25-15)24-10-16(27)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,24,25,26).
What are the key properties of 2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone?
2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone has a molecular weight of 391.32 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone is sourced from PubChem (CID 162557499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).