[2-(2-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone

C20H25F3N4O2 — CID 58168762

IUPAC[2-(2-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cnc(NC2C3CC4CC(C3)CC2C4)nc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C20H25F3N4O2/c21-20(22,23)17-15(18(28)27-1-3-29-4-2-27)10-24-19(26-17)25-16-13-6-11-5-12(8-13)9-14(16)7-11/h10-14,16H,1-9H2,(H,24,25,26)
InChIKeyPOHAFUZOOSTCFT-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.20
Rot. Bonds3

About [2-(2-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone

[2-(2-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 58168762) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is [2-(2-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-(2-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID58168762
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Name[2-(2-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cnc(NC2C3CC4CC(C3)CC2C4)nc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C20H25F3N4O2/c21-20(22,23)17-15(18(28)27-1-3-29-4-2-27)10-24-19(26-17)25-16-13-6-11-5-12(8-13)9-14(16)7-11/h10-14,16H,1-9H2,(H,24,25,26)
InChIKeyPOHAFUZOOSTCFT-UHFFFAOYSA-N
XLogP3.20
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-(2-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone (CID 58168762) is [2-(2-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-(2-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-(2-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone is O=C(c1cnc(NC2C3CC4CC(C3)CC2C4)nc1C(F)(F)F)N1CCOCC1.
What is the InChIKey of [2-(2-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is POHAFUZOOSTCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c21-20(22,23)17-15(18(28)27-1-3-29-4-2-27)10-24-19(26-17)25-16-13-6-11-5-12(8-13)9-14(16)7-11/h10-14,16H,1-9H2,(H,24,25,26).
What are the key properties of [2-(2-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
[2-(2-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 410.44 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58168762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).