2-(hexadecylamino)pyrimidine-5-carboxylic acid

C21H37N3O2 — CID 20503584

IUPAC2-(hexadecylamino)pyrimidine-5-carboxylic acid
SMILESCCCCCCCCCCCCCCCCNc1ncc(C(=O)O)cn1
InChIInChI=1S/C21H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-21-23-17-19(18-24-21)20(25)26/h17-18H,2-16H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyVMBXUQXVTQTXOE-UHFFFAOYSA-N
MW363.55 g/mol
LogP6.07
Rot. Bonds17

About 2-(hexadecylamino)pyrimidine-5-carboxylic acid

2-(hexadecylamino)pyrimidine-5-carboxylic acid (PubChem CID 20503584) has the molecular formula C21H37N3O2 and a molecular weight of 363.55 g/mol. Its IUPAC name is 2-(hexadecylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(hexadecylamino)pyrimidine-5-carboxylic acid
PubChem CID20503584
Molecular FormulaC21H37N3O2
Molecular Weight363.55 g/mol
Exact Mass363.29
IUPAC Name2-(hexadecylamino)pyrimidine-5-carboxylic acid
SMILESCCCCCCCCCCCCCCCCNc1ncc(C(=O)O)cn1
InChIInChI=1S/C21H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-21-23-17-19(18-24-21)20(25)26/h17-18H,2-16H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyVMBXUQXVTQTXOE-UHFFFAOYSA-N
XLogP6.07
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 56.07
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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Frequently Asked Questions

What is the IUPAC name of 2-(hexadecylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(hexadecylamino)pyrimidine-5-carboxylic acid (CID 20503584) is 2-(hexadecylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(hexadecylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(hexadecylamino)pyrimidine-5-carboxylic acid is CCCCCCCCCCCCCCCCNc1ncc(C(=O)O)cn1.
What is the InChIKey of 2-(hexadecylamino)pyrimidine-5-carboxylic acid?
The InChIKey is VMBXUQXVTQTXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-21-23-17-19(18-24-21)20(25)26/h17-18H,2-16H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-(hexadecylamino)pyrimidine-5-carboxylic acid?
2-(hexadecylamino)pyrimidine-5-carboxylic acid has a molecular weight of 363.55 g/mol, XLogP of 6.07, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 20503584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).