[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-methylpropanoate

C26H29FN4O2 — CID 18315664

IUPAC[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-methylpropanoate
SMILESCc1c(COC(=O)C(C)C)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
InChIInChI=1S/C26H29FN4O2/c1-16(2)25(32)33-15-23-17(3)24(30-26(29-23)28-21-11-9-20(27)10-12-21)31-14-13-19-7-5-6-8-22(19)18(31)4/h5-12,16,18H,13-15H2,1-4H3,(H,28,29,30)
InChIKeyPMNDAGXDOPHTSH-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.49
Rot. Bonds6

About [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-methylpropanoate

[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-methylpropanoate (PubChem CID 18315664) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-methylpropanoate
PubChem CID18315664
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-methylpropanoate
SMILESCc1c(COC(=O)C(C)C)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
InChIInChI=1S/C26H29FN4O2/c1-16(2)25(32)33-15-23-17(3)24(30-26(29-23)28-21-11-9-20(27)10-12-21)31-14-13-19-7-5-6-8-22(19)18(31)4/h5-12,16,18H,13-15H2,1-4H3,(H,28,29,30)
InChIKeyPMNDAGXDOPHTSH-UHFFFAOYSA-N
XLogP5.49
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-methylpropanoate?
The IUPAC name of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-methylpropanoate (CID 18315664) is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-methylpropanoate?
The canonical SMILES for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-methylpropanoate is Cc1c(COC(=O)C(C)C)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C.
What is the InChIKey of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-methylpropanoate?
The InChIKey is PMNDAGXDOPHTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-16(2)25(32)33-15-23-17(3)24(30-26(29-23)28-21-11-9-20(27)10-12-21)31-14-13-19-7-5-6-8-22(19)18(31)4/h5-12,16,18H,13-15H2,1-4H3,(H,28,29,30).
What are the key properties of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-methylpropanoate?
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-methylpropanoate has a molecular weight of 448.54 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 18315664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).