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

C19H36N4O — CID 5276784

IUPAC2-[ethyl-[2-(octylamino)-6-propylpyrimidin-4-yl]amino]ethanol
SMILESCCCCCCCCNc1nc(CCC)cc(N(CC)CCO)n1
InChIInChI=1S/C19H36N4O/c1-4-7-8-9-10-11-13-20-19-21-17(12-5-2)16-18(22-19)23(6-3)14-15-24/h16,24H,4-15H2,1-3H3,(H,20,21,22)
InChIKeyOKGRBCBVDHSBMN-UHFFFAOYSA-N
MW336.52 g/mol
LogP4.02
Rot. Bonds14

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

2-[ethyl-[2-(octylamino)-6-propylpyrimidin-4-yl]amino]ethanol (PubChem CID 5276784) has the molecular formula C19H36N4O and a molecular weight of 336.52 g/mol. Its IUPAC name is 2-[ethyl-[2-(octylamino)-6-propylpyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[ethyl-[2-(octylamino)-6-propylpyrimidin-4-yl]amino]ethanol
PubChem CID5276784
Molecular FormulaC19H36N4O
Molecular Weight336.52 g/mol
Exact Mass336.29
IUPAC Name2-[ethyl-[2-(octylamino)-6-propylpyrimidin-4-yl]amino]ethanol
SMILESCCCCCCCCNc1nc(CCC)cc(N(CC)CCO)n1
InChIInChI=1S/C19H36N4O/c1-4-7-8-9-10-11-13-20-19-21-17(12-5-2)16-18(22-19)23(6-3)14-15-24/h16,24H,4-15H2,1-3H3,(H,20,21,22)
InChIKeyOKGRBCBVDHSBMN-UHFFFAOYSA-N
XLogP4.02
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.02
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 2-[ethyl-[2-(octylamino)-6-propylpyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[ethyl-[2-(octylamino)-6-propylpyrimidin-4-yl]amino]ethanol (CID 5276784) is 2-[ethyl-[2-(octylamino)-6-propylpyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[ethyl-[2-(octylamino)-6-propylpyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[ethyl-[2-(octylamino)-6-propylpyrimidin-4-yl]amino]ethanol is CCCCCCCCNc1nc(CCC)cc(N(CC)CCO)n1.
What is the InChIKey of 2-[ethyl-[2-(octylamino)-6-propylpyrimidin-4-yl]amino]ethanol?
The InChIKey is OKGRBCBVDHSBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O/c1-4-7-8-9-10-11-13-20-19-21-17(12-5-2)16-18(22-19)23(6-3)14-15-24/h16,24H,4-15H2,1-3H3,(H,20,21,22).
What are the key properties of 2-[ethyl-[2-(octylamino)-6-propylpyrimidin-4-yl]amino]ethanol?
2-[ethyl-[2-(octylamino)-6-propylpyrimidin-4-yl]amino]ethanol has a molecular weight of 336.52 g/mol, XLogP of 4.02, 14 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-propylpyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 5276784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).