4-N-(1-adamantyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

C19H30N6 — CID 24797423

IUPAC4-N-(1-adamantyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2cc(NC34CC5CC(CC(C5)C3)C4)nc(N)n2)CC1
InChIInChI=1S/C19H30N6/c1-24-2-4-25(5-3-24)17-9-16(21-18(20)22-17)23-19-10-13-6-14(11-19)8-15(7-13)12-19/h9,13-15H,2-8,10-12H2,1H3,(H3,20,21,22,23)
InChIKeyHCELKBSUAIDMSC-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.19
Rot. Bonds3

About 4-N-(1-adamantyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

4-N-(1-adamantyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine (PubChem CID 24797423) has the molecular formula C19H30N6 and a molecular weight of 342.49 g/mol. Its IUPAC name is 4-N-(1-adamantyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-adamantyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
PubChem CID24797423
Molecular FormulaC19H30N6
Molecular Weight342.49 g/mol
Exact Mass342.25
IUPAC Name4-N-(1-adamantyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2cc(NC34CC5CC(CC(C5)C3)C4)nc(N)n2)CC1
InChIInChI=1S/C19H30N6/c1-24-2-4-25(5-3-24)17-9-16(21-18(20)22-17)23-19-10-13-6-14(11-19)8-15(7-13)12-19/h9,13-15H,2-8,10-12H2,1H3,(H3,20,21,22,23)
InChIKeyHCELKBSUAIDMSC-UHFFFAOYSA-N
XLogP2.19
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-adamantyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-adamantyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine (CID 24797423) is 4-N-(1-adamantyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-adamantyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-adamantyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine is CN1CCN(c2cc(NC34CC5CC(CC(C5)C3)C4)nc(N)n2)CC1.
What is the InChIKey of 4-N-(1-adamantyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The InChIKey is HCELKBSUAIDMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6/c1-24-2-4-25(5-3-24)17-9-16(21-18(20)22-17)23-19-10-13-6-14(11-19)8-15(7-13)12-19/h9,13-15H,2-8,10-12H2,1H3,(H3,20,21,22,23).
What are the key properties of 4-N-(1-adamantyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
4-N-(1-adamantyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine has a molecular weight of 342.49 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-adamantyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 24797423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).