5-[2-[4-(4-methoxypiperidin-1-yl)-6-methylpyrimidin-5-yl]ethynyl]pyridin-2-amine

C18H21N5O — CID 53341440

IUPAC5-[2-[4-(4-methoxypiperidin-1-yl)-6-methylpyrimidin-5-yl]ethynyl]pyridin-2-amine
SMILESCOC1CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1
InChIInChI=1S/C18H21N5O/c1-13-16(5-3-14-4-6-17(19)20-11-14)18(22-12-21-13)23-9-7-15(24-2)8-10-23/h4,6,11-12,15H,7-10H2,1-2H3,(H2,19,20)
InChIKeyOZEPNQWFDFBLQI-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.78
Rot. Bonds2

About 5-[2-[4-(4-methoxypiperidin-1-yl)-6-methylpyrimidin-5-yl]ethynyl]pyridin-2-amine

5-[2-[4-(4-methoxypiperidin-1-yl)-6-methylpyrimidin-5-yl]ethynyl]pyridin-2-amine (PubChem CID 53341440) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 5-[2-[4-(4-methoxypiperidin-1-yl)-6-methylpyrimidin-5-yl]ethynyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[2-[4-(4-methoxypiperidin-1-yl)-6-methylpyrimidin-5-yl]ethynyl]pyridin-2-amine
PubChem CID53341440
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name5-[2-[4-(4-methoxypiperidin-1-yl)-6-methylpyrimidin-5-yl]ethynyl]pyridin-2-amine
SMILESCOC1CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1
InChIInChI=1S/C18H21N5O/c1-13-16(5-3-14-4-6-17(19)20-11-14)18(22-12-21-13)23-9-7-15(24-2)8-10-23/h4,6,11-12,15H,7-10H2,1-2H3,(H2,19,20)
InChIKeyOZEPNQWFDFBLQI-UHFFFAOYSA-N
XLogP1.78
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.78
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-methoxypiperidin-1-yl)-6-methylpyrimidin-5-yl]ethynyl]pyridin-2-amine?
The IUPAC name of 5-[2-[4-(4-methoxypiperidin-1-yl)-6-methylpyrimidin-5-yl]ethynyl]pyridin-2-amine (CID 53341440) is 5-[2-[4-(4-methoxypiperidin-1-yl)-6-methylpyrimidin-5-yl]ethynyl]pyridin-2-amine.
What is the SMILES notation for 5-[2-[4-(4-methoxypiperidin-1-yl)-6-methylpyrimidin-5-yl]ethynyl]pyridin-2-amine?
The canonical SMILES for 5-[2-[4-(4-methoxypiperidin-1-yl)-6-methylpyrimidin-5-yl]ethynyl]pyridin-2-amine is COC1CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1.
What is the InChIKey of 5-[2-[4-(4-methoxypiperidin-1-yl)-6-methylpyrimidin-5-yl]ethynyl]pyridin-2-amine?
The InChIKey is OZEPNQWFDFBLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-13-16(5-3-14-4-6-17(19)20-11-14)18(22-12-21-13)23-9-7-15(24-2)8-10-23/h4,6,11-12,15H,7-10H2,1-2H3,(H2,19,20).
What are the key properties of 5-[2-[4-(4-methoxypiperidin-1-yl)-6-methylpyrimidin-5-yl]ethynyl]pyridin-2-amine?
5-[2-[4-(4-methoxypiperidin-1-yl)-6-methylpyrimidin-5-yl]ethynyl]pyridin-2-amine has a molecular weight of 323.40 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-methoxypiperidin-1-yl)-6-methylpyrimidin-5-yl]ethynyl]pyridin-2-amine is sourced from PubChem (CID 53341440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).