[1-[(3S)-1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol

C15H22N6O2 — CID 164638817

IUPAC[1-[(3S)-1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol
SMILESCCOc1cc(N2CCC[C@H](n3cc(CO)nn3)C2)nc(C)n1
InChIInChI=1S/C15H22N6O2/c1-3-23-15-7-14(16-11(2)17-15)20-6-4-5-13(9-20)21-8-12(10-22)18-19-21/h7-8,13,22H,3-6,9-10H2,1-2H3/t13-/m0/s1
InChIKeyXPWIPFJRKOWQIU-ZDUSSCGKSA-N
MW318.38 g/mol
LogP1.11
Rot. Bonds5

About [1-[(3S)-1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol

[1-[(3S)-1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol (PubChem CID 164638817) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is [1-[(3S)-1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[(3S)-1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol
PubChem CID164638817
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name[1-[(3S)-1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol
SMILESCCOc1cc(N2CCC[C@H](n3cc(CO)nn3)C2)nc(C)n1
InChIInChI=1S/C15H22N6O2/c1-3-23-15-7-14(16-11(2)17-15)20-6-4-5-13(9-20)21-8-12(10-22)18-19-21/h7-8,13,22H,3-6,9-10H2,1-2H3/t13-/m0/s1
InChIKeyXPWIPFJRKOWQIU-ZDUSSCGKSA-N
XLogP1.11
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol?
The IUPAC name of [1-[(3S)-1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol (CID 164638817) is [1-[(3S)-1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[(3S)-1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol?
The canonical SMILES for [1-[(3S)-1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol is CCOc1cc(N2CCC[C@H](n3cc(CO)nn3)C2)nc(C)n1.
What is the InChIKey of [1-[(3S)-1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol?
The InChIKey is XPWIPFJRKOWQIU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-3-23-15-7-14(16-11(2)17-15)20-6-4-5-13(9-20)21-8-12(10-22)18-19-21/h7-8,13,22H,3-6,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of [1-[(3S)-1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol?
[1-[(3S)-1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol has a molecular weight of 318.38 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidin-3-yl]triazol-4-yl]methanol is sourced from PubChem (CID 164638817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).