4-N-(3-aminopropyl)-6-phenylpyrimidine-2,4-diamine

C13H17N5 — CID 130209355

IUPAC4-N-(3-aminopropyl)-6-phenylpyrimidine-2,4-diamine
SMILESNCCCNc1cc(-c2ccccc2)nc(N)n1
InChIInChI=1S/C13H17N5/c14-7-4-8-16-12-9-11(17-13(15)18-12)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8,14H2,(H3,15,16,17,18)
InChIKeyICEWHSDOULFSMU-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.49
Rot. Bonds5

About 4-N-(3-aminopropyl)-6-phenylpyrimidine-2,4-diamine

4-N-(3-aminopropyl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 130209355) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-6-phenylpyrimidine-2,4-diamine
PubChem CID130209355
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name4-N-(3-aminopropyl)-6-phenylpyrimidine-2,4-diamine
SMILESNCCCNc1cc(-c2ccccc2)nc(N)n1
InChIInChI=1S/C13H17N5/c14-7-4-8-16-12-9-11(17-13(15)18-12)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8,14H2,(H3,15,16,17,18)
InChIKeyICEWHSDOULFSMU-UHFFFAOYSA-N
XLogP1.49
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-N-(3-aminopropyl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminopropyl)-6-phenylpyrimidine-2,4-diamine (CID 130209355) is 4-N-(3-aminopropyl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminopropyl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminopropyl)-6-phenylpyrimidine-2,4-diamine is NCCCNc1cc(-c2ccccc2)nc(N)n1.
What is the InChIKey of 4-N-(3-aminopropyl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is ICEWHSDOULFSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c14-7-4-8-16-12-9-11(17-13(15)18-12)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8,14H2,(H3,15,16,17,18).
What are the key properties of 4-N-(3-aminopropyl)-6-phenylpyrimidine-2,4-diamine?
4-N-(3-aminopropyl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 243.31 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminopropyl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 130209355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).