[3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

C19H23FN4O2 — CID 118740272

IUPAC[3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ncncc1C(=O)N1CCC(O)(CN(C)Cc2ccc(F)cc2)C1
InChIInChI=1S/C19H23FN4O2/c1-14-17(9-21-13-22-14)18(25)24-8-7-19(26,12-24)11-23(2)10-15-3-5-16(20)6-4-15/h3-6,9,13,26H,7-8,10-12H2,1-2H3
InChIKeyYDRCSSSIAHEYFU-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.63
Rot. Bonds5

About [3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

[3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (PubChem CID 118740272) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is [3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
PubChem CID118740272
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name[3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ncncc1C(=O)N1CCC(O)(CN(C)Cc2ccc(F)cc2)C1
InChIInChI=1S/C19H23FN4O2/c1-14-17(9-21-13-22-14)18(25)24-8-7-19(26,12-24)11-23(2)10-15-3-5-16(20)6-4-15/h3-6,9,13,26H,7-8,10-12H2,1-2H3
InChIKeyYDRCSSSIAHEYFU-UHFFFAOYSA-N
XLogP1.63
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The IUPAC name of [3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (CID 118740272) is [3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.
What is the SMILES notation for [3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is Cc1ncncc1C(=O)N1CCC(O)(CN(C)Cc2ccc(F)cc2)C1.
What is the InChIKey of [3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The InChIKey is YDRCSSSIAHEYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-14-17(9-21-13-22-14)18(25)24-8-7-19(26,12-24)11-23(2)10-15-3-5-16(20)6-4-15/h3-6,9,13,26H,7-8,10-12H2,1-2H3.
What are the key properties of [3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
[3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone has a molecular weight of 358.42 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 118740272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).