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

C29H33FN4O2 — CID 18315819

IUPAC[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl cyclohexanecarboxylate
SMILESCc1c(COC(=O)C2CCCCC2)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
InChIInChI=1S/C29H33FN4O2/c1-19-26(18-36-28(35)22-9-4-3-5-10-22)32-29(31-24-14-12-23(30)13-15-24)33-27(19)34-17-16-21-8-6-7-11-25(21)20(34)2/h6-8,11-15,20,22H,3-5,9-10,16-18H2,1-2H3,(H,31,32,33)
InChIKeyDHFLPMASGULHNZ-UHFFFAOYSA-N
MW488.61 g/mol
LogP6.41
Rot. Bonds6

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

[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl cyclohexanecarboxylate (PubChem CID 18315819) has the molecular formula C29H33FN4O2 and a molecular weight of 488.61 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 cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl cyclohexanecarboxylate
PubChem CID18315819
Molecular FormulaC29H33FN4O2
Molecular Weight488.61 g/mol
Exact Mass488.26
IUPAC Name[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl cyclohexanecarboxylate
SMILESCc1c(COC(=O)C2CCCCC2)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
InChIInChI=1S/C29H33FN4O2/c1-19-26(18-36-28(35)22-9-4-3-5-10-22)32-29(31-24-14-12-23(30)13-15-24)33-27(19)34-17-16-21-8-6-7-11-25(21)20(34)2/h6-8,11-15,20,22H,3-5,9-10,16-18H2,1-2H3,(H,31,32,33)
InChIKeyDHFLPMASGULHNZ-UHFFFAOYSA-N
XLogP6.41
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 56.41
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 cyclohexanecarboxylate?
The IUPAC name of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl cyclohexanecarboxylate (CID 18315819) is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl cyclohexanecarboxylate.
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 cyclohexanecarboxylate?
The canonical SMILES for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl cyclohexanecarboxylate is Cc1c(COC(=O)C2CCCCC2)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 cyclohexanecarboxylate?
The InChIKey is DHFLPMASGULHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O2/c1-19-26(18-36-28(35)22-9-4-3-5-10-22)32-29(31-24-14-12-23(30)13-15-24)33-27(19)34-17-16-21-8-6-7-11-25(21)20(34)2/h6-8,11-15,20,22H,3-5,9-10,16-18H2,1-2H3,(H,31,32,33).
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 cyclohexanecarboxylate?
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl cyclohexanecarboxylate has a molecular weight of 488.61 g/mol, XLogP of 6.41, 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 cyclohexanecarboxylate is sourced from PubChem (CID 18315819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).