2-[ethyl-[2-(octylamino)-6-phenylpyrimidin-4-yl]amino]ethanol

C22H34N4O — CID 5276795

IUPAC2-[ethyl-[2-(octylamino)-6-phenylpyrimidin-4-yl]amino]ethanol
SMILESCCCCCCCCNc1nc(-c2ccccc2)cc(N(CC)CCO)n1
InChIInChI=1S/C22H34N4O/c1-3-5-6-7-8-12-15-23-22-24-20(19-13-10-9-11-14-19)18-21(25-22)26(4-2)16-17-27/h9-11,13-14,18,27H,3-8,12,15-17H2,1-2H3,(H,23,24,25)
InChIKeyWOTLDBDNBYGJMB-UHFFFAOYSA-N
MW370.54 g/mol
LogP4.73
Rot. Bonds13

About 2-[ethyl-[2-(octylamino)-6-phenylpyrimidin-4-yl]amino]ethanol

2-[ethyl-[2-(octylamino)-6-phenylpyrimidin-4-yl]amino]ethanol (PubChem CID 5276795) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 2-[ethyl-[2-(octylamino)-6-phenylpyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[ethyl-[2-(octylamino)-6-phenylpyrimidin-4-yl]amino]ethanol
PubChem CID5276795
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name2-[ethyl-[2-(octylamino)-6-phenylpyrimidin-4-yl]amino]ethanol
SMILESCCCCCCCCNc1nc(-c2ccccc2)cc(N(CC)CCO)n1
InChIInChI=1S/C22H34N4O/c1-3-5-6-7-8-12-15-23-22-24-20(19-13-10-9-11-14-19)18-21(25-22)26(4-2)16-17-27/h9-11,13-14,18,27H,3-8,12,15-17H2,1-2H3,(H,23,24,25)
InChIKeyWOTLDBDNBYGJMB-UHFFFAOYSA-N
XLogP4.73
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.73
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

4-(Morpholin-4-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815439
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
AS1269574
CID 5332859
2-({6-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)ethan-1-ol
CID 5328382
CID 2971918
CID 2971918
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
N~2~-benzyl-N~4~-(3-fluorophenyl)-6-methyl-2,4-pyrimidinediamine
CID 697239
N~2~-benzyl-6-methyl-N~4~-(4-methylphenyl)-2,4-pyrimidinediamine
CID 721060
N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649
4-(4-Methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 25129523
3-[[2-(Butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol
CID 72793042
4-[[2-(Butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]butan-1-ol
CID 72793043

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-(octylamino)-6-phenylpyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[ethyl-[2-(octylamino)-6-phenylpyrimidin-4-yl]amino]ethanol (CID 5276795) is 2-[ethyl-[2-(octylamino)-6-phenylpyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[ethyl-[2-(octylamino)-6-phenylpyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[ethyl-[2-(octylamino)-6-phenylpyrimidin-4-yl]amino]ethanol is CCCCCCCCNc1nc(-c2ccccc2)cc(N(CC)CCO)n1.
What is the InChIKey of 2-[ethyl-[2-(octylamino)-6-phenylpyrimidin-4-yl]amino]ethanol?
The InChIKey is WOTLDBDNBYGJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O/c1-3-5-6-7-8-12-15-23-22-24-20(19-13-10-9-11-14-19)18-21(25-22)26(4-2)16-17-27/h9-11,13-14,18,27H,3-8,12,15-17H2,1-2H3,(H,23,24,25).
What are the key properties of 2-[ethyl-[2-(octylamino)-6-phenylpyrimidin-4-yl]amino]ethanol?
2-[ethyl-[2-(octylamino)-6-phenylpyrimidin-4-yl]amino]ethanol has a molecular weight of 370.54 g/mol, XLogP of 4.73, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-(octylamino)-6-phenylpyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 5276795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).