[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] (E)-but-2-enoate

C26H27FN4O2 — CID 18315684

IUPAC[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc2c(c1)C(C)N(c1nc(Nc3ccc(F)cc3)nc(C)c1C)CC2
InChIInChI=1S/C26H27FN4O2/c1-5-6-24(32)33-22-12-7-19-13-14-31(18(4)23(19)15-22)25-16(2)17(3)28-26(30-25)29-21-10-8-20(27)9-11-21/h5-12,15,18H,13-14H2,1-4H3,(H,28,29,30)/b6-5+
InChIKeySLCMQUZBXARMNL-AATRIKPKSA-N
MW446.53 g/mol
LogP5.58
Rot. Bonds5

About [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] (E)-but-2-enoate

[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] (E)-but-2-enoate (PubChem CID 18315684) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] (E)-but-2-enoate
PubChem CID18315684
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc2c(c1)C(C)N(c1nc(Nc3ccc(F)cc3)nc(C)c1C)CC2
InChIInChI=1S/C26H27FN4O2/c1-5-6-24(32)33-22-12-7-19-13-14-31(18(4)23(19)15-22)25-16(2)17(3)28-26(30-25)29-21-10-8-20(27)9-11-21/h5-12,15,18H,13-14H2,1-4H3,(H,28,29,30)/b6-5+
InChIKeySLCMQUZBXARMNL-AATRIKPKSA-N
XLogP5.58
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] (E)-but-2-enoate?
The IUPAC name of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] (E)-but-2-enoate (CID 18315684) is [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] (E)-but-2-enoate.
What is the SMILES notation for [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] (E)-but-2-enoate?
The canonical SMILES for [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] (E)-but-2-enoate is C/C=C/C(=O)Oc1ccc2c(c1)C(C)N(c1nc(Nc3ccc(F)cc3)nc(C)c1C)CC2.
What is the InChIKey of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] (E)-but-2-enoate?
The InChIKey is SLCMQUZBXARMNL-AATRIKPKSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-5-6-24(32)33-22-12-7-19-13-14-31(18(4)23(19)15-22)25-16(2)17(3)28-26(30-25)29-21-10-8-20(27)9-11-21/h5-12,15,18H,13-14H2,1-4H3,(H,28,29,30)/b6-5+.
What are the key properties of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] (E)-but-2-enoate?
[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] (E)-but-2-enoate has a molecular weight of 446.53 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] (E)-but-2-enoate is sourced from PubChem (CID 18315684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).