ethyl 2-(hexadecylamino)pyrimidine-5-carboxylate

C23H41N3O2 — CID 20503635

IUPACethyl 2-(hexadecylamino)pyrimidine-5-carboxylate
SMILESCCCCCCCCCCCCCCCCNc1ncc(C(=O)OCC)cn1
InChIInChI=1S/C23H41N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-23-25-19-21(20-26-23)22(27)28-4-2/h19-20H,3-18H2,1-2H3,(H,24,25,26)
InChIKeyRGOQXEGWBKYZLX-UHFFFAOYSA-N
MW391.60 g/mol
LogP6.55
Rot. Bonds18

About ethyl 2-(hexadecylamino)pyrimidine-5-carboxylate

ethyl 2-(hexadecylamino)pyrimidine-5-carboxylate (PubChem CID 20503635) has the molecular formula C23H41N3O2 and a molecular weight of 391.60 g/mol. Its IUPAC name is ethyl 2-(hexadecylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(hexadecylamino)pyrimidine-5-carboxylate
PubChem CID20503635
Molecular FormulaC23H41N3O2
Molecular Weight391.60 g/mol
Exact Mass391.32
IUPAC Nameethyl 2-(hexadecylamino)pyrimidine-5-carboxylate
SMILESCCCCCCCCCCCCCCCCNc1ncc(C(=O)OCC)cn1
InChIInChI=1S/C23H41N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-23-25-19-21(20-26-23)22(27)28-4-2/h19-20H,3-18H2,1-2H3,(H,24,25,26)
InChIKeyRGOQXEGWBKYZLX-UHFFFAOYSA-N
XLogP6.55
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 56.55
H-Bond Donors ≤ 51
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 ethyl 2-(hexadecylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(hexadecylamino)pyrimidine-5-carboxylate (CID 20503635) is ethyl 2-(hexadecylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(hexadecylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(hexadecylamino)pyrimidine-5-carboxylate is CCCCCCCCCCCCCCCCNc1ncc(C(=O)OCC)cn1.
What is the InChIKey of ethyl 2-(hexadecylamino)pyrimidine-5-carboxylate?
The InChIKey is RGOQXEGWBKYZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-23-25-19-21(20-26-23)22(27)28-4-2/h19-20H,3-18H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 2-(hexadecylamino)pyrimidine-5-carboxylate?
ethyl 2-(hexadecylamino)pyrimidine-5-carboxylate has a molecular weight of 391.60 g/mol, XLogP of 6.55, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(hexadecylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 20503635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).