(4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone

C20H24FN3O3 — CID 155504478

IUPAC(4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CC[C@H](O)[C@@](CO)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H24FN3O3/c1-13-18(14(2)23-12-22-13)19(27)24-8-7-17(26)20(10-24,11-25)9-15-3-5-16(21)6-4-15/h3-6,12,17,25-26H,7-11H2,1-2H3/t17-,20-/m0/s1
InChIKeyBSIPVKIDZMKOLZ-PXNSSMCTSA-N
MW373.43 g/mol
LogP1.66
Rot. Bonds4

About (4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 155504478) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID155504478
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name(4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CC[C@H](O)[C@@](CO)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H24FN3O3/c1-13-18(14(2)23-12-22-13)19(27)24-8-7-17(26)20(10-24,11-25)9-15-3-5-16(21)6-4-15/h3-6,12,17,25-26H,7-11H2,1-2H3/t17-,20-/m0/s1
InChIKeyBSIPVKIDZMKOLZ-PXNSSMCTSA-N
XLogP1.66
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 157017240
[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 155509328
3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 155498935
1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155506833
5-[2-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 157018648
(3R,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 166599395
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-hydroxypyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 166617407
(3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol
CID 155495861
6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 155492396
(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689178
(3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164694446
[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 134709025

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone (CID 155504478) is (4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone is Cc1ncnc(C)c1C(=O)N1CC[C@H](O)[C@@](CO)(Cc2ccc(F)cc2)C1.
What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is BSIPVKIDZMKOLZ-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-13-18(14(2)23-12-22-13)19(27)24-8-7-17(26)20(10-24,11-25)9-15-3-5-16(21)6-4-15/h3-6,12,17,25-26H,7-11H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone?
(4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 373.43 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 155504478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).