N'-[4-(1-adamantyl)pyrimidin-2-yl]propane-1,3-diamine

C17H26N4 — CID 19621248

IUPACN'-[4-(1-adamantyl)pyrimidin-2-yl]propane-1,3-diamine
SMILESNCCCNc1nccc(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C17H26N4/c18-3-1-4-19-16-20-5-2-15(21-16)17-9-12-6-13(10-17)8-14(7-12)11-17/h2,5,12-14H,1,3-4,6-11,18H2,(H,19,20,21)
InChIKeyZZVALSICLRHELT-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.71
Rot. Bonds5

About N'-[4-(1-adamantyl)pyrimidin-2-yl]propane-1,3-diamine

N'-[4-(1-adamantyl)pyrimidin-2-yl]propane-1,3-diamine (PubChem CID 19621248) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is N'-[4-(1-adamantyl)pyrimidin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-(1-adamantyl)pyrimidin-2-yl]propane-1,3-diamine
PubChem CID19621248
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC NameN'-[4-(1-adamantyl)pyrimidin-2-yl]propane-1,3-diamine
SMILESNCCCNc1nccc(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C17H26N4/c18-3-1-4-19-16-20-5-2-15(21-16)17-9-12-6-13(10-17)8-14(7-12)11-17/h2,5,12-14H,1,3-4,6-11,18H2,(H,19,20,21)
InChIKeyZZVALSICLRHELT-UHFFFAOYSA-N
XLogP2.71
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(1-adamantyl)pyrimidin-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[4-(1-adamantyl)pyrimidin-2-yl]propane-1,3-diamine (CID 19621248) is N'-[4-(1-adamantyl)pyrimidin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[4-(1-adamantyl)pyrimidin-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[4-(1-adamantyl)pyrimidin-2-yl]propane-1,3-diamine is NCCCNc1nccc(C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N'-[4-(1-adamantyl)pyrimidin-2-yl]propane-1,3-diamine?
The InChIKey is ZZVALSICLRHELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c18-3-1-4-19-16-20-5-2-15(21-16)17-9-12-6-13(10-17)8-14(7-12)11-17/h2,5,12-14H,1,3-4,6-11,18H2,(H,19,20,21).
What are the key properties of N'-[4-(1-adamantyl)pyrimidin-2-yl]propane-1,3-diamine?
N'-[4-(1-adamantyl)pyrimidin-2-yl]propane-1,3-diamine has a molecular weight of 286.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1-adamantyl)pyrimidin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 19621248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).