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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Related Compounds

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CID 44568923
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CID 11672715
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CID 17894842
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CID 61727251
CID 61727251
CID 12450630
CID 12450630
CID 66509816
CID 66509816
CID 61728035
CID 61728035
CID 9856921
CID 9856921
CID 13446532
CID 13446532
CID 68624843
CID 68624843
CID 163662251
CID 163662251

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).