4-N-dodecyl-6-methyl-2-N-octylpyrimidine-2,4-diamine

C25H48N4 — CID 5276785

IUPAC4-N-dodecyl-6-methyl-2-N-octylpyrimidine-2,4-diamine
SMILESCCCCCCCCCCCCNc1cc(C)nc(NCCCCCCCC)n1
InChIInChI=1S/C25H48N4/c1-4-6-8-10-12-13-14-15-17-18-20-26-24-22-23(3)28-25(29-24)27-21-19-16-11-9-7-5-2/h22H,4-21H2,1-3H3,(H2,26,27,28,29)
InChIKeyJQBMXIZEJZXVFH-UHFFFAOYSA-N
MW404.69 g/mol
LogP7.89
Rot. Bonds20

About 4-N-dodecyl-6-methyl-2-N-octylpyrimidine-2,4-diamine

4-N-dodecyl-6-methyl-2-N-octylpyrimidine-2,4-diamine (PubChem CID 5276785) has the molecular formula C25H48N4 and a molecular weight of 404.69 g/mol. Its IUPAC name is 4-N-dodecyl-6-methyl-2-N-octylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-dodecyl-6-methyl-2-N-octylpyrimidine-2,4-diamine
PubChem CID5276785
Molecular FormulaC25H48N4
Molecular Weight404.69 g/mol
Exact Mass404.39
IUPAC Name4-N-dodecyl-6-methyl-2-N-octylpyrimidine-2,4-diamine
SMILESCCCCCCCCCCCCNc1cc(C)nc(NCCCCCCCC)n1
InChIInChI=1S/C25H48N4/c1-4-6-8-10-12-13-14-15-17-18-20-26-24-22-23(3)28-25(29-24)27-21-19-16-11-9-7-5-2/h22H,4-21H2,1-3H3,(H2,26,27,28,29)
InChIKeyJQBMXIZEJZXVFH-UHFFFAOYSA-N
XLogP7.89
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.69
LogP ≤ 57.89
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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Related Compounds

2-N,6-dimethyl-4-N-pentylpyrimidine-2,4-diamine
CID 80786153
2-N-[2-(dimethylamino)ethyl]-6-methyl-4-N-pentylpyrimidine-2,4-diamine
CID 112913006
2-N-cyclopropyl-6-methyl-4-N-pentylpyrimidine-2,4-diamine
CID 112907595
6-methyl-4-N-pentyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112924404
2-N-benzyl-6-methyl-4-N-pentylpyrimidine-2,4-diamine
CID 112915678
4-N-decyl-6-methylpyrimidine-2,4-diamine
CID 80855252
N-decyl-4,6-dimethylpyridin-2-amine
CID 151938350
N-hexyl-4,6-dimethylpyridin-2-amine
CID 22105749
6-methyl-2-N-pentyl-4-N-phenylpyrimidine-2,4-diamine
CID 112925484
2-heptyl-6-methyl-N-octylpyrimidin-4-amine
CID 58693161
4-N-[3-(diethylamino)propyl]-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80777022
4-N-(4-ethylphenyl)-6-methyl-2-N-pentylpyrimidine-2,4-diamine
CID 112925498

Frequently Asked Questions

What is the IUPAC name of 4-N-dodecyl-6-methyl-2-N-octylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-dodecyl-6-methyl-2-N-octylpyrimidine-2,4-diamine (CID 5276785) is 4-N-dodecyl-6-methyl-2-N-octylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-dodecyl-6-methyl-2-N-octylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-dodecyl-6-methyl-2-N-octylpyrimidine-2,4-diamine is CCCCCCCCCCCCNc1cc(C)nc(NCCCCCCCC)n1.
What is the InChIKey of 4-N-dodecyl-6-methyl-2-N-octylpyrimidine-2,4-diamine?
The InChIKey is JQBMXIZEJZXVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N4/c1-4-6-8-10-12-13-14-15-17-18-20-26-24-22-23(3)28-25(29-24)27-21-19-16-11-9-7-5-2/h22H,4-21H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 4-N-dodecyl-6-methyl-2-N-octylpyrimidine-2,4-diamine?
4-N-dodecyl-6-methyl-2-N-octylpyrimidine-2,4-diamine has a molecular weight of 404.69 g/mol, XLogP of 7.89, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-dodecyl-6-methyl-2-N-octylpyrimidine-2,4-diamine is sourced from PubChem (CID 5276785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).