[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone

C16H23N3O2 — CID 70730970

IUPAC[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCCC(CO)(CC3CC3)C2)cn1
InChIInChI=1S/C16H23N3O2/c1-12-17-8-14(9-18-12)15(21)19-6-2-5-16(10-19,11-20)7-13-3-4-13/h8-9,13,20H,2-7,10-11H2,1H3
InChIKeyVBMXTGVOJKJAEZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.80
Rot. Bonds4

About [3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone

[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone (PubChem CID 70730970) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is [3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone
PubChem CID70730970
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCCC(CO)(CC3CC3)C2)cn1
InChIInChI=1S/C16H23N3O2/c1-12-17-8-14(9-18-12)15(21)19-6-2-5-16(10-19,11-20)7-13-3-4-13/h8-9,13,20H,2-7,10-11H2,1H3
InChIKeyVBMXTGVOJKJAEZ-UHFFFAOYSA-N
XLogP1.80
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone?
The IUPAC name of [3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone (CID 70730970) is [3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone.
What is the SMILES notation for [3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone is Cc1ncc(C(=O)N2CCCC(CO)(CC3CC3)C2)cn1.
What is the InChIKey of [3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone?
The InChIKey is VBMXTGVOJKJAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12-17-8-14(9-18-12)15(21)19-6-2-5-16(10-19,11-20)7-13-3-4-13/h8-9,13,20H,2-7,10-11H2,1H3.
What are the key properties of [3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone?
[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone has a molecular weight of 289.38 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 70730970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).