4-N-(4-aminobutyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine

C16H23N5 — CID 174851741

IUPAC4-N-(4-aminobutyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(C)cc(-c2cc(NCCCCN)nc(N)n2)c1
InChIInChI=1S/C16H23N5/c1-11-7-12(2)9-13(8-11)14-10-15(21-16(18)20-14)19-6-4-3-5-17/h7-10H,3-6,17H2,1-2H3,(H3,18,19,20,21)
InChIKeyHOEWYRMBXQEFFB-UHFFFAOYSA-N
MW285.40 g/mol
LogP2.49
Rot. Bonds6

About 4-N-(4-aminobutyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine

4-N-(4-aminobutyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine (PubChem CID 174851741) has the molecular formula C16H23N5 and a molecular weight of 285.40 g/mol. Its IUPAC name is 4-N-(4-aminobutyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-aminobutyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
PubChem CID174851741
Molecular FormulaC16H23N5
Molecular Weight285.40 g/mol
Exact Mass285.20
IUPAC Name4-N-(4-aminobutyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(C)cc(-c2cc(NCCCCN)nc(N)n2)c1
InChIInChI=1S/C16H23N5/c1-11-7-12(2)9-13(8-11)14-10-15(21-16(18)20-14)19-6-4-3-5-17/h7-10H,3-6,17H2,1-2H3,(H3,18,19,20,21)
InChIKeyHOEWYRMBXQEFFB-UHFFFAOYSA-N
XLogP2.49
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.40
LogP ≤ 52.49
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-(4-aminobutyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-aminobutyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine (CID 174851741) is 4-N-(4-aminobutyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-aminobutyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-aminobutyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine is Cc1cc(C)cc(-c2cc(NCCCCN)nc(N)n2)c1.
What is the InChIKey of 4-N-(4-aminobutyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine?
The InChIKey is HOEWYRMBXQEFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-11-7-12(2)9-13(8-11)14-10-15(21-16(18)20-14)19-6-4-3-5-17/h7-10H,3-6,17H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 4-N-(4-aminobutyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine?
4-N-(4-aminobutyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine has a molecular weight of 285.40 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-aminobutyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 174851741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).