2-[5-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol

C23H21F2N5O3 — CID 122538415

IUPAC2-[5-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)OCC4)cn1
InChIInChI=1S/C23H21F2N5O3/c1-23(2,31)21-26-11-13(12-27-21)15-7-8-18-28-16-9-10-32-20(19(16)30(18)29-15)14-5-3-4-6-17(14)33-22(24)25/h3-8,11-12,20,22,31H,9-10H2,1-2H3
InChIKeyZDJURXUJJAGERM-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.68
Rot. Bonds5

About 2-[5-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 122538415) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[5-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID122538415
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name2-[5-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)OCC4)cn1
InChIInChI=1S/C23H21F2N5O3/c1-23(2,31)21-26-11-13(12-27-21)15-7-8-18-28-16-9-10-32-20(19(16)30(18)29-15)14-5-3-4-6-17(14)33-22(24)25/h3-8,11-12,20,22,31H,9-10H2,1-2H3
InChIKeyZDJURXUJJAGERM-UHFFFAOYSA-N
XLogP3.68
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol (CID 122538415) is 2-[5-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol is CC(C)(O)c1ncc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)OCC4)cn1.
What is the InChIKey of 2-[5-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is ZDJURXUJJAGERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-23(2,31)21-26-11-13(12-27-21)15-7-8-18-28-16-9-10-32-20(19(16)30(18)29-15)14-5-3-4-6-17(14)33-22(24)25/h3-8,11-12,20,22,31H,9-10H2,1-2H3.
What are the key properties of 2-[5-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 453.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 122538415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).