[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methanone

C20H25FN4O2 — CID 50983669

IUPAC[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)nc(N)n1
InChIInChI=1S/C20H25FN4O2/c1-12(2)9-15-10-17(24-20(22)23-15)19(27)25-8-7-16(18(26)11-25)13-3-5-14(21)6-4-13/h3-6,10,12,16,18,26H,7-9,11H2,1-2H3,(H2,22,23,24)/t16-,18+/m0/s1
InChIKeyWMHNFWPLXQSDBO-FUHWJXTLSA-N
MW372.44 g/mol
LogP2.39
Rot. Bonds4

About [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methanone

[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 50983669) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methanone
PubChem CID50983669
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC Name[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)nc(N)n1
InChIInChI=1S/C20H25FN4O2/c1-12(2)9-15-10-17(24-20(22)23-15)19(27)25-8-7-16(18(26)11-25)13-3-5-14(21)6-4-13/h3-6,10,12,16,18,26H,7-9,11H2,1-2H3,(H2,22,23,24)/t16-,18+/m0/s1
InChIKeyWMHNFWPLXQSDBO-FUHWJXTLSA-N
XLogP2.39
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methanone (CID 50983669) is [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methanone is CC(C)Cc1cc(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)nc(N)n1.
What is the InChIKey of [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is WMHNFWPLXQSDBO-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-12(2)9-15-10-17(24-20(22)23-15)19(27)25-8-7-16(18(26)11-25)13-3-5-14(21)6-4-13/h3-6,10,12,16,18,26H,7-9,11H2,1-2H3,(H2,22,23,24)/t16-,18+/m0/s1.
What are the key properties of [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methanone?
[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 372.44 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 50983669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).