[2-[(3-hydroxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone

C20H25F3N4O3 — CID 58168823

IUPAC[2-[(3-hydroxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cnc(NC23CC4CC(CC(O)(C4)C2)C3)nc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C20H25F3N4O3/c21-20(22,23)15-14(16(28)27-1-3-30-4-2-27)10-24-17(25-15)26-18-6-12-5-13(7-18)9-19(29,8-12)11-18/h10,12-13,29H,1-9,11H2,(H,24,25,26)
InChIKeyFMBFBWFHXQPRME-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.46
Rot. Bonds3

About [2-[(3-hydroxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone

[2-[(3-hydroxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 58168823) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is [2-[(3-hydroxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[(3-hydroxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID58168823
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Name[2-[(3-hydroxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cnc(NC23CC4CC(CC(O)(C4)C2)C3)nc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C20H25F3N4O3/c21-20(22,23)15-14(16(28)27-1-3-30-4-2-27)10-24-17(25-15)26-18-6-12-5-13(7-18)9-19(29,8-12)11-18/h10,12-13,29H,1-9,11H2,(H,24,25,26)
InChIKeyFMBFBWFHXQPRME-UHFFFAOYSA-N
XLogP2.46
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-hydroxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[(3-hydroxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone (CID 58168823) is [2-[(3-hydroxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[(3-hydroxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[(3-hydroxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone is O=C(c1cnc(NC23CC4CC(CC(O)(C4)C2)C3)nc1C(F)(F)F)N1CCOCC1.
What is the InChIKey of [2-[(3-hydroxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is FMBFBWFHXQPRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c21-20(22,23)15-14(16(28)27-1-3-30-4-2-27)10-24-17(25-15)26-18-6-12-5-13(7-18)9-19(29,8-12)11-18/h10,12-13,29H,1-9,11H2,(H,24,25,26).
What are the key properties of [2-[(3-hydroxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
[2-[(3-hydroxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 426.44 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-hydroxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58168823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).