1-adamantyl-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methanone

C21H29FN4O — CID 133434272

IUPAC1-adamantyl-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCc1ncnc(N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1F
InChIInChI=1S/C21H29FN4O/c1-2-17-18(22)19(24-13-23-17)25-3-5-26(6-4-25)20(27)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16H,2-12H2,1H3
InChIKeyLTMFYYLKQUMUFU-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.04
Rot. Bonds3

About 1-adamantyl-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methanone

1-adamantyl-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 133434272) has the molecular formula C21H29FN4O and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-adamantyl-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID133434272
Molecular FormulaC21H29FN4O
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name1-adamantyl-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCc1ncnc(N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1F
InChIInChI=1S/C21H29FN4O/c1-2-17-18(22)19(24-13-23-17)25-3-5-26(6-4-25)20(27)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16H,2-12H2,1H3
InChIKeyLTMFYYLKQUMUFU-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methanone (CID 133434272) is 1-adamantyl-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methanone is CCc1ncnc(N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1F.
What is the InChIKey of 1-adamantyl-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is LTMFYYLKQUMUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O/c1-2-17-18(22)19(24-13-23-17)25-3-5-26(6-4-25)20(27)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16H,2-12H2,1H3.
What are the key properties of 1-adamantyl-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methanone?
1-adamantyl-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 372.49 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 133434272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).