6-[[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine

C24H31FN4O — CID 92638153

IUPAC6-[[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(CC2CCN(CC3=CCCOC3)CC2)cc(NCc2ccccc2F)n1
InChIInChI=1S/C24H31FN4O/c1-18-27-22(14-24(28-18)26-15-21-6-2-3-7-23(21)25)13-19-8-10-29(11-9-19)16-20-5-4-12-30-17-20/h2-3,5-7,14,19H,4,8-13,15-17H2,1H3,(H,26,27,28)
InChIKeyDJKNPCJPUXSORZ-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.14
Rot. Bonds7

About 6-[[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine

6-[[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine (PubChem CID 92638153) has the molecular formula C24H31FN4O and a molecular weight of 410.54 g/mol. Its IUPAC name is 6-[[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine
PubChem CID92638153
Molecular FormulaC24H31FN4O
Molecular Weight410.54 g/mol
Exact Mass410.25
IUPAC Name6-[[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(CC2CCN(CC3=CCCOC3)CC2)cc(NCc2ccccc2F)n1
InChIInChI=1S/C24H31FN4O/c1-18-27-22(14-24(28-18)26-15-21-6-2-3-7-23(21)25)13-19-8-10-29(11-9-19)16-20-5-4-12-30-17-20/h2-3,5-7,14,19H,4,8-13,15-17H2,1H3,(H,26,27,28)
InChIKeyDJKNPCJPUXSORZ-UHFFFAOYSA-N
XLogP4.14
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-[[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine (CID 92638153) is 6-[[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-[[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine is Cc1nc(CC2CCN(CC3=CCCOC3)CC2)cc(NCc2ccccc2F)n1.
What is the InChIKey of 6-[[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine?
The InChIKey is DJKNPCJPUXSORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O/c1-18-27-22(14-24(28-18)26-15-21-6-2-3-7-23(21)25)13-19-8-10-29(11-9-19)16-20-5-4-12-30-17-20/h2-3,5-7,14,19H,4,8-13,15-17H2,1H3,(H,26,27,28).
What are the key properties of 6-[[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine?
6-[[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine has a molecular weight of 410.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 92638153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).