4-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-5-(4-fluoro-2-methoxyphenyl)pyrimidine

C18H14F3N3O2 — CID 126714412

IUPAC4-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-5-(4-fluoro-2-methoxyphenyl)pyrimidine
SMILESCOc1cc(F)ccc1-c1cncnc1Oc1ccc(C(C)(F)F)nc1
InChIInChI=1S/C18H14F3N3O2/c1-18(20,21)16-6-4-12(8-23-16)26-17-14(9-22-10-24-17)13-5-3-11(19)7-15(13)25-2/h3-10H,1-2H3
InChIKeyKUIQJUHTXZSPHN-UHFFFAOYSA-N
MW361.32 g/mol
LogP4.59
Rot. Bonds5

About 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-5-(4-fluoro-2-methoxyphenyl)pyrimidine

4-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-5-(4-fluoro-2-methoxyphenyl)pyrimidine (PubChem CID 126714412) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-5-(4-fluoro-2-methoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-5-(4-fluoro-2-methoxyphenyl)pyrimidine
PubChem CID126714412
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Name4-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-5-(4-fluoro-2-methoxyphenyl)pyrimidine
SMILESCOc1cc(F)ccc1-c1cncnc1Oc1ccc(C(C)(F)F)nc1
InChIInChI=1S/C18H14F3N3O2/c1-18(20,21)16-6-4-12(8-23-16)26-17-14(9-22-10-24-17)13-5-3-11(19)7-15(13)25-2/h3-10H,1-2H3
InChIKeyKUIQJUHTXZSPHN-UHFFFAOYSA-N
XLogP4.59
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-5-(4-fluoro-2-methoxyphenyl)pyrimidine?
The IUPAC name of 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-5-(4-fluoro-2-methoxyphenyl)pyrimidine (CID 126714412) is 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-5-(4-fluoro-2-methoxyphenyl)pyrimidine.
What is the SMILES notation for 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-5-(4-fluoro-2-methoxyphenyl)pyrimidine?
The canonical SMILES for 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-5-(4-fluoro-2-methoxyphenyl)pyrimidine is COc1cc(F)ccc1-c1cncnc1Oc1ccc(C(C)(F)F)nc1.
What is the InChIKey of 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-5-(4-fluoro-2-methoxyphenyl)pyrimidine?
The InChIKey is KUIQJUHTXZSPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c1-18(20,21)16-6-4-12(8-23-16)26-17-14(9-22-10-24-17)13-5-3-11(19)7-15(13)25-2/h3-10H,1-2H3.
What are the key properties of 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-5-(4-fluoro-2-methoxyphenyl)pyrimidine?
4-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-5-(4-fluoro-2-methoxyphenyl)pyrimidine has a molecular weight of 361.32 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-5-(4-fluoro-2-methoxyphenyl)pyrimidine is sourced from PubChem (CID 126714412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).