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

C21H27F3N4O3 — CID 58168843

IUPAC[2-[(3-methoxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCOC12CC3CC(CC(Nc4ncc(C(=O)N5CCOCC5)c(C(F)(F)F)n4)(C3)C1)C2
InChIInChI=1S/C21H27F3N4O3/c1-30-20-9-13-6-14(10-20)8-19(7-13,12-20)27-18-25-11-15(16(26-18)21(22,23)24)17(29)28-2-4-31-5-3-28/h11,13-14H,2-10,12H2,1H3,(H,25,26,27)
InChIKeyOUFSKKZVUKFTCY-UHFFFAOYSA-N
MW440.47 g/mol
LogP3.12
Rot. Bonds4

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

[2-[(3-methoxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 58168843) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is [2-[(3-methoxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[(3-methoxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID58168843
Molecular FormulaC21H27F3N4O3
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Name[2-[(3-methoxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCOC12CC3CC(CC(Nc4ncc(C(=O)N5CCOCC5)c(C(F)(F)F)n4)(C3)C1)C2
InChIInChI=1S/C21H27F3N4O3/c1-30-20-9-13-6-14(10-20)8-19(7-13,12-20)27-18-25-11-15(16(26-18)21(22,23)24)17(29)28-2-4-31-5-3-28/h11,13-14H,2-10,12H2,1H3,(H,25,26,27)
InChIKeyOUFSKKZVUKFTCY-UHFFFAOYSA-N
XLogP3.12
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[(3-methoxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone (CID 58168843) is [2-[(3-methoxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[(3-methoxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[(3-methoxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone is COC12CC3CC(CC(Nc4ncc(C(=O)N5CCOCC5)c(C(F)(F)F)n4)(C3)C1)C2.
What is the InChIKey of [2-[(3-methoxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is OUFSKKZVUKFTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3/c1-30-20-9-13-6-14(10-20)8-19(7-13,12-20)27-18-25-11-15(16(26-18)21(22,23)24)17(29)28-2-4-31-5-3-28/h11,13-14H,2-10,12H2,1H3,(H,25,26,27).
What are the key properties of [2-[(3-methoxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
[2-[(3-methoxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 440.47 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxy-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58168843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).