2-[2-(difluoromethoxy)-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid

C25H25F2N3O6 — CID 135381842

IUPAC2-[2-(difluoromethoxy)-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCOc1cc2c(c(C)c1CCNc1cc(-c3ccc(CC(=O)O)c(OC(F)F)c3)ncn1)OCCO2
InChIInChI=1S/C25H25F2N3O6/c1-14-17(20(33-2)12-21-24(14)35-8-7-34-21)5-6-28-22-11-18(29-13-30-22)15-3-4-16(10-23(31)32)19(9-15)36-25(26)27/h3-4,9,11-13,25H,5-8,10H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyWTCXDTXTQBBALP-UHFFFAOYSA-N
MW501.49 g/mol
LogP4.11
Rot. Bonds10

About 2-[2-(difluoromethoxy)-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid

2-[2-(difluoromethoxy)-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (PubChem CID 135381842) has the molecular formula C25H25F2N3O6 and a molecular weight of 501.49 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
PubChem CID135381842
Molecular FormulaC25H25F2N3O6
Molecular Weight501.49 g/mol
Exact Mass501.17
IUPAC Name2-[2-(difluoromethoxy)-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCOc1cc2c(c(C)c1CCNc1cc(-c3ccc(CC(=O)O)c(OC(F)F)c3)ncn1)OCCO2
InChIInChI=1S/C25H25F2N3O6/c1-14-17(20(33-2)12-21-24(14)35-8-7-34-21)5-6-28-22-11-18(29-13-30-22)15-3-4-16(10-23(31)32)19(9-15)36-25(26)27/h3-4,9,11-13,25H,5-8,10H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyWTCXDTXTQBBALP-UHFFFAOYSA-N
XLogP4.11
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[2-(difluoromethoxy)-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (CID 135381842) is 2-[2-(difluoromethoxy)-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-(difluoromethoxy)-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[2-(difluoromethoxy)-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is COc1cc2c(c(C)c1CCNc1cc(-c3ccc(CC(=O)O)c(OC(F)F)c3)ncn1)OCCO2.
What is the InChIKey of 2-[2-(difluoromethoxy)-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The InChIKey is WTCXDTXTQBBALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O6/c1-14-17(20(33-2)12-21-24(14)35-8-7-34-21)5-6-28-22-11-18(29-13-30-22)15-3-4-16(10-23(31)32)19(9-15)36-25(26)27/h3-4,9,11-13,25H,5-8,10H2,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-[2-(difluoromethoxy)-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
2-[2-(difluoromethoxy)-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid has a molecular weight of 501.49 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 135381842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).