1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-prop-2-ynylpiperidine-3-carboxamide

C16H22N4O2 — CID 3228717

IUPAC1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-prop-2-ynylpiperidine-3-carboxamide
SMILESC#CCNC(=O)C1CCCN(c2nc(C)cc(OCC)n2)C1
InChIInChI=1S/C16H22N4O2/c1-4-8-17-15(21)13-7-6-9-20(11-13)16-18-12(3)10-14(19-16)22-5-2/h1,10,13H,5-9,11H2,2-3H3,(H,17,21)
InChIKeyQAPXBJYCIZLJLL-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.15
Rot. Bonds5

About 1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-prop-2-ynylpiperidine-3-carboxamide

1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-prop-2-ynylpiperidine-3-carboxamide (PubChem CID 3228717) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-prop-2-ynylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-prop-2-ynylpiperidine-3-carboxamide
PubChem CID3228717
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-prop-2-ynylpiperidine-3-carboxamide
SMILESC#CCNC(=O)C1CCCN(c2nc(C)cc(OCC)n2)C1
InChIInChI=1S/C16H22N4O2/c1-4-8-17-15(21)13-7-6-9-20(11-13)16-18-12(3)10-14(19-16)22-5-2/h1,10,13H,5-9,11H2,2-3H3,(H,17,21)
InChIKeyQAPXBJYCIZLJLL-UHFFFAOYSA-N
XLogP1.15
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-prop-2-ynylpiperidine-3-carboxamide?
The IUPAC name of 1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-prop-2-ynylpiperidine-3-carboxamide (CID 3228717) is 1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-prop-2-ynylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-prop-2-ynylpiperidine-3-carboxamide?
The canonical SMILES for 1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-prop-2-ynylpiperidine-3-carboxamide is C#CCNC(=O)C1CCCN(c2nc(C)cc(OCC)n2)C1.
What is the InChIKey of 1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-prop-2-ynylpiperidine-3-carboxamide?
The InChIKey is QAPXBJYCIZLJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-4-8-17-15(21)13-7-6-9-20(11-13)16-18-12(3)10-14(19-16)22-5-2/h1,10,13H,5-9,11H2,2-3H3,(H,17,21).
What are the key properties of 1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-prop-2-ynylpiperidine-3-carboxamide?
1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-prop-2-ynylpiperidine-3-carboxamide has a molecular weight of 302.38 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-prop-2-ynylpiperidine-3-carboxamide is sourced from PubChem (CID 3228717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).