[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone

C20H33N5O2 — CID 72907003

IUPAC[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
SMILESCc1nc(N2CCCCC2)ncc1C(=O)N1C[C@@H](CN(C)C)C[C@H](CO)C1
InChIInChI=1S/C20H33N5O2/c1-15-18(10-21-20(22-15)24-7-5-4-6-8-24)19(27)25-12-16(11-23(2)3)9-17(13-25)14-26/h10,16-17,26H,4-9,11-14H2,1-3H3/t16-,17+/m1/s1
InChIKeyJXAAVIFAYBDCOL-SJORKVTESA-N
MW375.52 g/mol
LogP1.41
Rot. Bonds5

About [(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone

[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone (PubChem CID 72907003) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is [(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
PubChem CID72907003
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
SMILESCc1nc(N2CCCCC2)ncc1C(=O)N1C[C@@H](CN(C)C)C[C@H](CO)C1
InChIInChI=1S/C20H33N5O2/c1-15-18(10-21-20(22-15)24-7-5-4-6-8-24)19(27)25-12-16(11-23(2)3)9-17(13-25)14-26/h10,16-17,26H,4-9,11-14H2,1-3H3/t16-,17+/m1/s1
InChIKeyJXAAVIFAYBDCOL-SJORKVTESA-N
XLogP1.41
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
The IUPAC name of [(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone (CID 72907003) is [(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone is Cc1nc(N2CCCCC2)ncc1C(=O)N1C[C@@H](CN(C)C)C[C@H](CO)C1.
What is the InChIKey of [(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
The InChIKey is JXAAVIFAYBDCOL-SJORKVTESA-N. The full InChI is InChI=1S/C20H33N5O2/c1-15-18(10-21-20(22-15)24-7-5-4-6-8-24)19(27)25-12-16(11-23(2)3)9-17(13-25)14-26/h10,16-17,26H,4-9,11-14H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of [(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone has a molecular weight of 375.52 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 72907003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).