1-adamantyl-[(3R)-3-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone

C20H28N4O — CID 71682962

IUPAC1-adamantyl-[(3R)-3-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1c1ccncn1
InChIInChI=1S/C20H28N4O/c1-14-12-23(4-5-24(14)18-2-3-21-13-22-18)19(25)20-9-15-6-16(10-20)8-17(7-15)11-20/h2-3,13-17H,4-12H2,1H3/t14-,15?,16?,17?,20?/m1/s1
InChIKeyCFLBXSNLGVYEBB-ZIUDEIKKSA-N
MW340.47 g/mol
LogP2.73
Rot. Bonds2

About 1-adamantyl-[(3R)-3-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone

1-adamantyl-[(3R)-3-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone (PubChem CID 71682962) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-adamantyl-[(3R)-3-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[(3R)-3-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone
PubChem CID71682962
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name1-adamantyl-[(3R)-3-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1c1ccncn1
InChIInChI=1S/C20H28N4O/c1-14-12-23(4-5-24(14)18-2-3-21-13-22-18)19(25)20-9-15-6-16(10-20)8-17(7-15)11-20/h2-3,13-17H,4-12H2,1H3/t14-,15?,16?,17?,20?/m1/s1
InChIKeyCFLBXSNLGVYEBB-ZIUDEIKKSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[(3R)-3-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[(3R)-3-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone (CID 71682962) is 1-adamantyl-[(3R)-3-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[(3R)-3-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[(3R)-3-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1c1ccncn1.
What is the InChIKey of 1-adamantyl-[(3R)-3-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone?
The InChIKey is CFLBXSNLGVYEBB-ZIUDEIKKSA-N. The full InChI is InChI=1S/C20H28N4O/c1-14-12-23(4-5-24(14)18-2-3-21-13-22-18)19(25)20-9-15-6-16(10-20)8-17(7-15)11-20/h2-3,13-17H,4-12H2,1H3/t14-,15?,16?,17?,20?/m1/s1.
What are the key properties of 1-adamantyl-[(3R)-3-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone?
1-adamantyl-[(3R)-3-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone has a molecular weight of 340.47 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[(3R)-3-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone is sourced from PubChem (CID 71682962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).