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

C17H28N4O — CID 72910385

IUPAC(3R,4S)-3,4-dimethyl-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol
SMILESC[C@@H]1CN(Cc2cnc(N3CCCCC3)nc2)CC[C@]1(C)O
InChIInChI=1S/C17H28N4O/c1-14-12-20(9-6-17(14,2)22)13-15-10-18-16(19-11-15)21-7-4-3-5-8-21/h10-11,14,22H,3-9,12-13H2,1-2H3/t14-,17+/m1/s1
InChIKeyGDLYQIAPRHAMAS-PBHICJAKSA-N
MW304.44 g/mol
LogP2.06
Rot. Bonds3

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

(3R,4S)-3,4-dimethyl-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol (PubChem CID 72910385) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is (3R,4S)-3,4-dimethyl-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-3,4-dimethyl-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol
PubChem CID72910385
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name(3R,4S)-3,4-dimethyl-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol
SMILESC[C@@H]1CN(Cc2cnc(N3CCCCC3)nc2)CC[C@]1(C)O
InChIInChI=1S/C17H28N4O/c1-14-12-20(9-6-17(14,2)22)13-15-10-18-16(19-11-15)21-7-4-3-5-8-21/h10-11,14,22H,3-9,12-13H2,1-2H3/t14-,17+/m1/s1
InChIKeyGDLYQIAPRHAMAS-PBHICJAKSA-N
XLogP2.06
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-dimethyl-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol?
The IUPAC name of (3R,4S)-3,4-dimethyl-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol (CID 72910385) is (3R,4S)-3,4-dimethyl-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol.
What is the SMILES notation for (3R,4S)-3,4-dimethyl-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol?
The canonical SMILES for (3R,4S)-3,4-dimethyl-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol is C[C@@H]1CN(Cc2cnc(N3CCCCC3)nc2)CC[C@]1(C)O.
What is the InChIKey of (3R,4S)-3,4-dimethyl-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol?
The InChIKey is GDLYQIAPRHAMAS-PBHICJAKSA-N. The full InChI is InChI=1S/C17H28N4O/c1-14-12-20(9-6-17(14,2)22)13-15-10-18-16(19-11-15)21-7-4-3-5-8-21/h10-11,14,22H,3-9,12-13H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of (3R,4S)-3,4-dimethyl-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol?
(3R,4S)-3,4-dimethyl-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol has a molecular weight of 304.44 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-dimethyl-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 72910385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).