2-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone

C17H26N4O2 — CID 118773713

IUPAC2-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CC[C@@H](Nc2ncccn2)[C@H](O)C1
InChIInChI=1S/C17H26N4O2/c22-15-12-21(16(23)11-13-5-2-1-3-6-13)10-7-14(15)20-17-18-8-4-9-19-17/h4,8-9,13-15,22H,1-3,5-7,10-12H2,(H,18,19,20)/t14-,15-/m1/s1
InChIKeyPJSDBKATVVFUKZ-HUUCEWRRSA-N
MW318.42 g/mol
LogP1.82
Rot. Bonds4

About 2-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone

2-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone (PubChem CID 118773713) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone
PubChem CID118773713
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name2-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CC[C@@H](Nc2ncccn2)[C@H](O)C1
InChIInChI=1S/C17H26N4O2/c22-15-12-21(16(23)11-13-5-2-1-3-6-13)10-7-14(15)20-17-18-8-4-9-19-17/h4,8-9,13-15,22H,1-3,5-7,10-12H2,(H,18,19,20)/t14-,15-/m1/s1
InChIKeyPJSDBKATVVFUKZ-HUUCEWRRSA-N
XLogP1.82
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone (CID 118773713) is 2-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone is O=C(CC1CCCCC1)N1CC[C@@H](Nc2ncccn2)[C@H](O)C1.
What is the InChIKey of 2-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone?
The InChIKey is PJSDBKATVVFUKZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H26N4O2/c22-15-12-21(16(23)11-13-5-2-1-3-6-13)10-7-14(15)20-17-18-8-4-9-19-17/h4,8-9,13-15,22H,1-3,5-7,10-12H2,(H,18,19,20)/t14-,15-/m1/s1.
What are the key properties of 2-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone?
2-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone has a molecular weight of 318.42 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 118773713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).