6-butoxy-4-N-dodecylpyrimidine-2,4-diamine

C20H38N4O — CID 91022427

IUPAC6-butoxy-4-N-dodecylpyrimidine-2,4-diamine
SMILESCCCCCCCCCCCCNc1cc(OCCCC)nc(N)n1
InChIInChI=1S/C20H38N4O/c1-3-5-7-8-9-10-11-12-13-14-15-22-18-17-19(24-20(21)23-18)25-16-6-4-2/h17H,3-16H2,1-2H3,(H3,21,22,23,24)
InChIKeyBNNNUWCEGFQBCS-UHFFFAOYSA-N
MW350.55 g/mol
LogP5.57
Rot. Bonds16

About 6-butoxy-4-N-dodecylpyrimidine-2,4-diamine

6-butoxy-4-N-dodecylpyrimidine-2,4-diamine (PubChem CID 91022427) has the molecular formula C20H38N4O and a molecular weight of 350.55 g/mol. Its IUPAC name is 6-butoxy-4-N-dodecylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-butoxy-4-N-dodecylpyrimidine-2,4-diamine
PubChem CID91022427
Molecular FormulaC20H38N4O
Molecular Weight350.55 g/mol
Exact Mass350.30
IUPAC Name6-butoxy-4-N-dodecylpyrimidine-2,4-diamine
SMILESCCCCCCCCCCCCNc1cc(OCCCC)nc(N)n1
InChIInChI=1S/C20H38N4O/c1-3-5-7-8-9-10-11-12-13-14-15-22-18-17-19(24-20(21)23-18)25-16-6-4-2/h17H,3-16H2,1-2H3,(H3,21,22,23,24)
InChIKeyBNNNUWCEGFQBCS-UHFFFAOYSA-N
XLogP5.57
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 55.57
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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Related Compounds

6-ethoxy-4-N-pentylpyrimidine-2,4-diamine
CID 91405018
4-N-dodecyl-6-methoxypyrimidine-2,4-diamine
CID 91378772
6-methoxy-4-N-nonylpyrimidine-2,4-diamine
CID 91451166
6-methoxy-4-N-nonadecylpyrimidine-2,4-diamine
CID 91279272
4-heptoxy-6-hydrazinylpyrimidin-2-amine
CID 80909546
6-butoxy-N-hexyl-2-propylpyrimidin-4-amine
CID 82454392
4-N-decyl-6-methylpyrimidine-2,4-diamine
CID 80855252
4-N-hexyl-6-N-methylpyrimidine-2,4,6-triamine
CID 80836329
6-chloro-4-N-dodecylpyrimidine-2,4-diamine
CID 15428977
6-heptoxy-2-methyl-N-propylpyrimidin-4-amine
CID 80862052
6-[(2-amino-6-methoxypyrimidin-4-yl)amino]hexan-1-ol
CID 114053267
6-ethoxy-4-N-ethylpyrimidine-2,4-diamine
CID 80858129

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-4-N-dodecylpyrimidine-2,4-diamine?
The IUPAC name of 6-butoxy-4-N-dodecylpyrimidine-2,4-diamine (CID 91022427) is 6-butoxy-4-N-dodecylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-butoxy-4-N-dodecylpyrimidine-2,4-diamine?
The canonical SMILES for 6-butoxy-4-N-dodecylpyrimidine-2,4-diamine is CCCCCCCCCCCCNc1cc(OCCCC)nc(N)n1.
What is the InChIKey of 6-butoxy-4-N-dodecylpyrimidine-2,4-diamine?
The InChIKey is BNNNUWCEGFQBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O/c1-3-5-7-8-9-10-11-12-13-14-15-22-18-17-19(24-20(21)23-18)25-16-6-4-2/h17H,3-16H2,1-2H3,(H3,21,22,23,24).
What are the key properties of 6-butoxy-4-N-dodecylpyrimidine-2,4-diamine?
6-butoxy-4-N-dodecylpyrimidine-2,4-diamine has a molecular weight of 350.55 g/mol, XLogP of 5.57, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-4-N-dodecylpyrimidine-2,4-diamine is sourced from PubChem (CID 91022427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).