4-N-(1-adamantyl)-6-phenoxypyrimidine-4,5-diamine

C20H24N4O — CID 19143509

IUPAC4-N-(1-adamantyl)-6-phenoxypyrimidine-4,5-diamine
SMILESNc1c(NC23CC4CC(CC(C4)C2)C3)ncnc1Oc1ccccc1
InChIInChI=1S/C20H24N4O/c21-17-18(22-12-23-19(17)25-16-4-2-1-3-5-16)24-20-9-13-6-14(10-20)8-15(7-13)11-20/h1-5,12-15H,6-11,21H2,(H,22,23,24)
InChIKeyQEMZYSUWKVAKGC-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.23
Rot. Bonds4

About 4-N-(1-adamantyl)-6-phenoxypyrimidine-4,5-diamine

4-N-(1-adamantyl)-6-phenoxypyrimidine-4,5-diamine (PubChem CID 19143509) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-N-(1-adamantyl)-6-phenoxypyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(1-adamantyl)-6-phenoxypyrimidine-4,5-diamine
PubChem CID19143509
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name4-N-(1-adamantyl)-6-phenoxypyrimidine-4,5-diamine
SMILESNc1c(NC23CC4CC(CC(C4)C2)C3)ncnc1Oc1ccccc1
InChIInChI=1S/C20H24N4O/c21-17-18(22-12-23-19(17)25-16-4-2-1-3-5-16)24-20-9-13-6-14(10-20)8-15(7-13)11-20/h1-5,12-15H,6-11,21H2,(H,22,23,24)
InChIKeyQEMZYSUWKVAKGC-UHFFFAOYSA-N
XLogP4.23
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-adamantyl)-6-phenoxypyrimidine-4,5-diamine?
The IUPAC name of 4-N-(1-adamantyl)-6-phenoxypyrimidine-4,5-diamine (CID 19143509) is 4-N-(1-adamantyl)-6-phenoxypyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(1-adamantyl)-6-phenoxypyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(1-adamantyl)-6-phenoxypyrimidine-4,5-diamine is Nc1c(NC23CC4CC(CC(C4)C2)C3)ncnc1Oc1ccccc1.
What is the InChIKey of 4-N-(1-adamantyl)-6-phenoxypyrimidine-4,5-diamine?
The InChIKey is QEMZYSUWKVAKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c21-17-18(22-12-23-19(17)25-16-4-2-1-3-5-16)24-20-9-13-6-14(10-20)8-15(7-13)11-20/h1-5,12-15H,6-11,21H2,(H,22,23,24).
What are the key properties of 4-N-(1-adamantyl)-6-phenoxypyrimidine-4,5-diamine?
4-N-(1-adamantyl)-6-phenoxypyrimidine-4,5-diamine has a molecular weight of 336.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-adamantyl)-6-phenoxypyrimidine-4,5-diamine is sourced from PubChem (CID 19143509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).