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

C31H29FN4O2 — CID 18315751

IUPAC[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] (E)-3-phenylprop-2-enoate
SMILESCc1nc(Nc2ccc(F)cc2)nc(N2CCc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2C)c1C
InChIInChI=1S/C31H29FN4O2/c1-20-21(2)33-31(34-26-12-10-25(32)11-13-26)35-30(20)36-18-17-24-19-27(14-15-28(24)22(36)3)38-29(37)16-9-23-7-5-4-6-8-23/h4-16,19,22H,17-18H2,1-3H3,(H,33,34,35)/b16-9+
InChIKeyKSGDVBXJPNXIKX-CXUHLZMHSA-N
MW508.60 g/mol
LogP6.72
Rot. Bonds6

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

[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] (E)-3-phenylprop-2-enoate (PubChem CID 18315751) has the molecular formula C31H29FN4O2 and a molecular weight of 508.60 g/mol. Its IUPAC name is [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] (E)-3-phenylprop-2-enoate
PubChem CID18315751
Molecular FormulaC31H29FN4O2
Molecular Weight508.60 g/mol
Exact Mass508.23
IUPAC Name[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] (E)-3-phenylprop-2-enoate
SMILESCc1nc(Nc2ccc(F)cc2)nc(N2CCc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2C)c1C
InChIInChI=1S/C31H29FN4O2/c1-20-21(2)33-31(34-26-12-10-25(32)11-13-26)35-30(20)36-18-17-24-19-27(14-15-28(24)22(36)3)38-29(37)16-9-23-7-5-4-6-8-23/h4-16,19,22H,17-18H2,1-3H3,(H,33,34,35)/b16-9+
InChIKeyKSGDVBXJPNXIKX-CXUHLZMHSA-N
XLogP6.72
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 56.72
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-6-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] (E)-3-phenylprop-2-enoate (CID 18315751) is [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] (E)-3-phenylprop-2-enoate is Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2C)c1C.
What is the InChIKey of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is KSGDVBXJPNXIKX-CXUHLZMHSA-N. The full InChI is InChI=1S/C31H29FN4O2/c1-20-21(2)33-31(34-26-12-10-25(32)11-13-26)35-30(20)36-18-17-24-19-27(14-15-28(24)22(36)3)38-29(37)16-9-23-7-5-4-6-8-23/h4-16,19,22H,17-18H2,1-3H3,(H,33,34,35)/b16-9+.
What are the key properties of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] (E)-3-phenylprop-2-enoate?
[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 508.60 g/mol, XLogP of 6.72, 6 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-6-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 18315751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).