1-O-ethyl 4-O-[2-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] butanedioate

C26H27FN4O4 — CID 70277554

IUPAC1-O-ethyl 4-O-[2-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] butanedioate
SMILESCCOC(=O)CCC(=O)Oc1ccc2c(c1)C(C)N(c1ccnc(Nc3ccc(F)cc3)n1)CC2
InChIInChI=1S/C26H27FN4O4/c1-3-34-24(32)10-11-25(33)35-21-9-4-18-13-15-31(17(2)22(18)16-21)23-12-14-28-26(30-23)29-20-7-5-19(27)6-8-20/h4-9,12,14,16-17H,3,10-11,13,15H2,1-2H3,(H,28,29,30)
InChIKeyVMXRMMCRDYQLDN-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.73
Rot. Bonds8

About 1-O-ethyl 4-O-[2-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] butanedioate

1-O-ethyl 4-O-[2-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] butanedioate (PubChem CID 70277554) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[2-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[2-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] butanedioate
PubChem CID70277554
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name1-O-ethyl 4-O-[2-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] butanedioate
SMILESCCOC(=O)CCC(=O)Oc1ccc2c(c1)C(C)N(c1ccnc(Nc3ccc(F)cc3)n1)CC2
InChIInChI=1S/C26H27FN4O4/c1-3-34-24(32)10-11-25(33)35-21-9-4-18-13-15-31(17(2)22(18)16-21)23-12-14-28-26(30-23)29-20-7-5-19(27)6-8-20/h4-9,12,14,16-17H,3,10-11,13,15H2,1-2H3,(H,28,29,30)
InChIKeyVMXRMMCRDYQLDN-UHFFFAOYSA-N
XLogP4.73
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[2-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] butanedioate?
The IUPAC name of 1-O-ethyl 4-O-[2-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] butanedioate (CID 70277554) is 1-O-ethyl 4-O-[2-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[2-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-[2-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] butanedioate is CCOC(=O)CCC(=O)Oc1ccc2c(c1)C(C)N(c1ccnc(Nc3ccc(F)cc3)n1)CC2.
What is the InChIKey of 1-O-ethyl 4-O-[2-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] butanedioate?
The InChIKey is VMXRMMCRDYQLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-3-34-24(32)10-11-25(33)35-21-9-4-18-13-15-31(17(2)22(18)16-21)23-12-14-28-26(30-23)29-20-7-5-19(27)6-8-20/h4-9,12,14,16-17H,3,10-11,13,15H2,1-2H3,(H,28,29,30).
What are the key properties of 1-O-ethyl 4-O-[2-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] butanedioate?
1-O-ethyl 4-O-[2-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] butanedioate has a molecular weight of 478.52 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[2-[2-(4-fluoroanilino)pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] butanedioate is sourced from PubChem (CID 70277554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).