5-[[3-(butoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine

C16H22N4O — CID 14999841

IUPAC5-[[3-(butoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCCCOCc1cccc(Cc2cnc(N)nc2N)c1
InChIInChI=1S/C16H22N4O/c1-2-3-7-21-11-13-6-4-5-12(8-13)9-14-10-19-16(18)20-15(14)17/h4-6,8,10H,2-3,7,9,11H2,1H3,(H4,17,18,19,20)
InChIKeyXEJJIPLFLDZYDR-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.55
Rot. Bonds7

About 5-[[3-(butoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine

5-[[3-(butoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 14999841) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 5-[[3-(butoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-(butoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID14999841
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name5-[[3-(butoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCCCOCc1cccc(Cc2cnc(N)nc2N)c1
InChIInChI=1S/C16H22N4O/c1-2-3-7-21-11-13-6-4-5-12(8-13)9-14-10-19-16(18)20-15(14)17/h4-6,8,10H,2-3,7,9,11H2,1H3,(H4,17,18,19,20)
InChIKeyXEJJIPLFLDZYDR-UHFFFAOYSA-N
XLogP2.55
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
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 5-[[3-(butoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-(butoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 14999841) is 5-[[3-(butoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-(butoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-(butoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine is CCCCOCc1cccc(Cc2cnc(N)nc2N)c1.
What is the InChIKey of 5-[[3-(butoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is XEJJIPLFLDZYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-2-3-7-21-11-13-6-4-5-12(8-13)9-14-10-19-16(18)20-15(14)17/h4-6,8,10H,2-3,7,9,11H2,1H3,(H4,17,18,19,20).
What are the key properties of 5-[[3-(butoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3-(butoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 286.38 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(butoxymethyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 14999841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).