5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid

C20H24N4O4 — CID 70757439

IUPAC5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1ccc(-c2ccnc(N3CCC(NC(C)=O)CC3)n2)cc1C(=O)O
InChIInChI=1S/C20H24N4O4/c1-3-28-18-5-4-14(12-16(18)19(26)27)17-6-9-21-20(23-17)24-10-7-15(8-11-24)22-13(2)25/h4-6,9,12,15H,3,7-8,10-11H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyBEGWTSZANTVSSK-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.35
Rot. Bonds6

About 5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid

5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid (PubChem CID 70757439) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid
PubChem CID70757439
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1ccc(-c2ccnc(N3CCC(NC(C)=O)CC3)n2)cc1C(=O)O
InChIInChI=1S/C20H24N4O4/c1-3-28-18-5-4-14(12-16(18)19(26)27)17-6-9-21-20(23-17)24-10-7-15(8-11-24)22-13(2)25/h4-6,9,12,15H,3,7-8,10-11H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyBEGWTSZANTVSSK-UHFFFAOYSA-N
XLogP2.35
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid?
The IUPAC name of 5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid (CID 70757439) is 5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid.
What is the SMILES notation for 5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid?
The canonical SMILES for 5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid is CCOc1ccc(-c2ccnc(N3CCC(NC(C)=O)CC3)n2)cc1C(=O)O.
What is the InChIKey of 5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid?
The InChIKey is BEGWTSZANTVSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-3-28-18-5-4-14(12-16(18)19(26)27)17-6-9-21-20(23-17)24-10-7-15(8-11-24)22-13(2)25/h4-6,9,12,15H,3,7-8,10-11H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid?
5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid has a molecular weight of 384.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-acetamidopiperidin-1-yl)pyrimidin-4-yl]-2-ethoxybenzoic acid is sourced from PubChem (CID 70757439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).