N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine

C13H16N4 — CID 117224364

IUPACN'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine
SMILESNCCCNc1nccc(-c2ccccc2)n1
InChIInChI=1S/C13H16N4/c14-8-4-9-15-13-16-10-7-12(17-13)11-5-2-1-3-6-11/h1-3,5-7,10H,4,8-9,14H2,(H,15,16,17)
InChIKeyVMPFLOMNUWGVKW-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.90
Rot. Bonds5

About N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine

N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine (PubChem CID 117224364) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine
PubChem CID117224364
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC NameN'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine
SMILESNCCCNc1nccc(-c2ccccc2)n1
InChIInChI=1S/C13H16N4/c14-8-4-9-15-13-16-10-7-12(17-13)11-5-2-1-3-6-11/h1-3,5-7,10H,4,8-9,14H2,(H,15,16,17)
InChIKeyVMPFLOMNUWGVKW-UHFFFAOYSA-N
XLogP1.90
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.90
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-phenylpyrimidin-2-yl)propane-1,3-diamine?
The IUPAC name of N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine (CID 117224364) is N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine?
The canonical SMILES for N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine is NCCCNc1nccc(-c2ccccc2)n1.
What is the InChIKey of N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine?
The InChIKey is VMPFLOMNUWGVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c14-8-4-9-15-13-16-10-7-12(17-13)11-5-2-1-3-6-11/h1-3,5-7,10H,4,8-9,14H2,(H,15,16,17).
What are the key properties of N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine?
N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine has a molecular weight of 228.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 117224364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).