4-[4-(1,1-difluoro-2-methoxyethyl)phenoxy]-5-(2,3-dihydro-1H-inden-4-yl)pyrimidine

C22H20F2N2O2 — CID 135247000

IUPAC4-[4-(1,1-difluoro-2-methoxyethyl)phenoxy]-5-(2,3-dihydro-1H-inden-4-yl)pyrimidine
SMILESCOCC(F)(F)c1ccc(Oc2ncncc2-c2cccc3c2CCC3)cc1
InChIInChI=1S/C22H20F2N2O2/c1-27-13-22(23,24)16-8-10-17(11-9-16)28-21-20(12-25-14-26-21)19-7-3-5-15-4-2-6-18(15)19/h3,5,7-12,14H,2,4,6,13H2,1H3
InChIKeyIGOIUUIIDNTCQK-UHFFFAOYSA-N
MW382.41 g/mol
LogP5.16
Rot. Bonds6

About 4-[4-(1,1-difluoro-2-methoxyethyl)phenoxy]-5-(2,3-dihydro-1H-inden-4-yl)pyrimidine

4-[4-(1,1-difluoro-2-methoxyethyl)phenoxy]-5-(2,3-dihydro-1H-inden-4-yl)pyrimidine (PubChem CID 135247000) has the molecular formula C22H20F2N2O2 and a molecular weight of 382.41 g/mol. Its IUPAC name is 4-[4-(1,1-difluoro-2-methoxyethyl)phenoxy]-5-(2,3-dihydro-1H-inden-4-yl)pyrimidine.

Molecular Properties

Compound Name4-[4-(1,1-difluoro-2-methoxyethyl)phenoxy]-5-(2,3-dihydro-1H-inden-4-yl)pyrimidine
PubChem CID135247000
Molecular FormulaC22H20F2N2O2
Molecular Weight382.41 g/mol
Exact Mass382.15
IUPAC Name4-[4-(1,1-difluoro-2-methoxyethyl)phenoxy]-5-(2,3-dihydro-1H-inden-4-yl)pyrimidine
SMILESCOCC(F)(F)c1ccc(Oc2ncncc2-c2cccc3c2CCC3)cc1
InChIInChI=1S/C22H20F2N2O2/c1-27-13-22(23,24)16-8-10-17(11-9-16)28-21-20(12-25-14-26-21)19-7-3-5-15-4-2-6-18(15)19/h3,5,7-12,14H,2,4,6,13H2,1H3
InChIKeyIGOIUUIIDNTCQK-UHFFFAOYSA-N
XLogP5.16
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.41
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1-difluoro-2-methoxyethyl)phenoxy]-5-(2,3-dihydro-1H-inden-4-yl)pyrimidine?
The IUPAC name of 4-[4-(1,1-difluoro-2-methoxyethyl)phenoxy]-5-(2,3-dihydro-1H-inden-4-yl)pyrimidine (CID 135247000) is 4-[4-(1,1-difluoro-2-methoxyethyl)phenoxy]-5-(2,3-dihydro-1H-inden-4-yl)pyrimidine.
What is the SMILES notation for 4-[4-(1,1-difluoro-2-methoxyethyl)phenoxy]-5-(2,3-dihydro-1H-inden-4-yl)pyrimidine?
The canonical SMILES for 4-[4-(1,1-difluoro-2-methoxyethyl)phenoxy]-5-(2,3-dihydro-1H-inden-4-yl)pyrimidine is COCC(F)(F)c1ccc(Oc2ncncc2-c2cccc3c2CCC3)cc1.
What is the InChIKey of 4-[4-(1,1-difluoro-2-methoxyethyl)phenoxy]-5-(2,3-dihydro-1H-inden-4-yl)pyrimidine?
The InChIKey is IGOIUUIIDNTCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O2/c1-27-13-22(23,24)16-8-10-17(11-9-16)28-21-20(12-25-14-26-21)19-7-3-5-15-4-2-6-18(15)19/h3,5,7-12,14H,2,4,6,13H2,1H3.
What are the key properties of 4-[4-(1,1-difluoro-2-methoxyethyl)phenoxy]-5-(2,3-dihydro-1H-inden-4-yl)pyrimidine?
4-[4-(1,1-difluoro-2-methoxyethyl)phenoxy]-5-(2,3-dihydro-1H-inden-4-yl)pyrimidine has a molecular weight of 382.41 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1-difluoro-2-methoxyethyl)phenoxy]-5-(2,3-dihydro-1H-inden-4-yl)pyrimidine is sourced from PubChem (CID 135247000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).