(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol

C17H27N3O2 — CID 56902853

IUPAC(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
SMILESOC[C@H]1CCN(Cc2cnc(C3CCCCC3)nc2)C[C@H]1O
InChIInChI=1S/C17H27N3O2/c21-12-15-6-7-20(11-16(15)22)10-13-8-18-17(19-9-13)14-4-2-1-3-5-14/h8-9,14-16,21-22H,1-7,10-12H2/t15-,16-/m1/s1
InChIKeyHIWQINHPFLQGEM-HZPDHXFCSA-N
MW305.42 g/mol
LogP1.70
Rot. Bonds4

About (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol

(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 56902853) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
PubChem CID56902853
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
SMILESOC[C@H]1CCN(Cc2cnc(C3CCCCC3)nc2)C[C@H]1O
InChIInChI=1S/C17H27N3O2/c21-12-15-6-7-20(11-16(15)22)10-13-8-18-17(19-9-13)14-4-2-1-3-5-14/h8-9,14-16,21-22H,1-7,10-12H2/t15-,16-/m1/s1
InChIKeyHIWQINHPFLQGEM-HZPDHXFCSA-N
XLogP1.70
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol (CID 56902853) is (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol is OC[C@H]1CCN(Cc2cnc(C3CCCCC3)nc2)C[C@H]1O.
What is the InChIKey of (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is HIWQINHPFLQGEM-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H27N3O2/c21-12-15-6-7-20(11-16(15)22)10-13-8-18-17(19-9-13)14-4-2-1-3-5-14/h8-9,14-16,21-22H,1-7,10-12H2/t15-,16-/m1/s1.
What are the key properties of (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 305.42 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 56902853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).