5-[2-[4-(4-ethoxypiperidin-1-yl)-6-ethylpyrimidin-5-yl]ethynyl]pyridin-2-amine

C20H25N5O — CID 58073728

IUPAC5-[2-[4-(4-ethoxypiperidin-1-yl)-6-ethylpyrimidin-5-yl]ethynyl]pyridin-2-amine
SMILESCCOC1CCN(c2ncnc(CC)c2C#Cc2ccc(N)nc2)CC1
InChIInChI=1S/C20H25N5O/c1-3-18-17(7-5-15-6-8-19(21)22-13-15)20(24-14-23-18)25-11-9-16(10-12-25)26-4-2/h6,8,13-14,16H,3-4,9-12H2,1-2H3,(H2,21,22)
InChIKeyBUQSQEXGKKKRSF-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.42
Rot. Bonds4

About 5-[2-[4-(4-ethoxypiperidin-1-yl)-6-ethylpyrimidin-5-yl]ethynyl]pyridin-2-amine

5-[2-[4-(4-ethoxypiperidin-1-yl)-6-ethylpyrimidin-5-yl]ethynyl]pyridin-2-amine (PubChem CID 58073728) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 5-[2-[4-(4-ethoxypiperidin-1-yl)-6-ethylpyrimidin-5-yl]ethynyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[2-[4-(4-ethoxypiperidin-1-yl)-6-ethylpyrimidin-5-yl]ethynyl]pyridin-2-amine
PubChem CID58073728
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name5-[2-[4-(4-ethoxypiperidin-1-yl)-6-ethylpyrimidin-5-yl]ethynyl]pyridin-2-amine
SMILESCCOC1CCN(c2ncnc(CC)c2C#Cc2ccc(N)nc2)CC1
InChIInChI=1S/C20H25N5O/c1-3-18-17(7-5-15-6-8-19(21)22-13-15)20(24-14-23-18)25-11-9-16(10-12-25)26-4-2/h6,8,13-14,16H,3-4,9-12H2,1-2H3,(H2,21,22)
InChIKeyBUQSQEXGKKKRSF-UHFFFAOYSA-N
XLogP2.42
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-ethoxypiperidin-1-yl)-6-ethylpyrimidin-5-yl]ethynyl]pyridin-2-amine?
The IUPAC name of 5-[2-[4-(4-ethoxypiperidin-1-yl)-6-ethylpyrimidin-5-yl]ethynyl]pyridin-2-amine (CID 58073728) is 5-[2-[4-(4-ethoxypiperidin-1-yl)-6-ethylpyrimidin-5-yl]ethynyl]pyridin-2-amine.
What is the SMILES notation for 5-[2-[4-(4-ethoxypiperidin-1-yl)-6-ethylpyrimidin-5-yl]ethynyl]pyridin-2-amine?
The canonical SMILES for 5-[2-[4-(4-ethoxypiperidin-1-yl)-6-ethylpyrimidin-5-yl]ethynyl]pyridin-2-amine is CCOC1CCN(c2ncnc(CC)c2C#Cc2ccc(N)nc2)CC1.
What is the InChIKey of 5-[2-[4-(4-ethoxypiperidin-1-yl)-6-ethylpyrimidin-5-yl]ethynyl]pyridin-2-amine?
The InChIKey is BUQSQEXGKKKRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-3-18-17(7-5-15-6-8-19(21)22-13-15)20(24-14-23-18)25-11-9-16(10-12-25)26-4-2/h6,8,13-14,16H,3-4,9-12H2,1-2H3,(H2,21,22).
What are the key properties of 5-[2-[4-(4-ethoxypiperidin-1-yl)-6-ethylpyrimidin-5-yl]ethynyl]pyridin-2-amine?
5-[2-[4-(4-ethoxypiperidin-1-yl)-6-ethylpyrimidin-5-yl]ethynyl]pyridin-2-amine has a molecular weight of 351.45 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-ethoxypiperidin-1-yl)-6-ethylpyrimidin-5-yl]ethynyl]pyridin-2-amine is sourced from PubChem (CID 58073728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).