1-(1-methylpiperidin-4-yl)-2-pyrimidin-4-ylethanone

C12H17N3O — CID 116832883

IUPAC1-(1-methylpiperidin-4-yl)-2-pyrimidin-4-ylethanone
SMILESCN1CCC(C(=O)Cc2ccncn2)CC1
InChIInChI=1S/C12H17N3O/c1-15-6-3-10(4-7-15)12(16)8-11-2-5-13-9-14-11/h2,5,9-10H,3-4,6-8H2,1H3
InChIKeyMPCSJJKCXMASBD-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.93
Rot. Bonds3

About 1-(1-methylpiperidin-4-yl)-2-pyrimidin-4-ylethanone

1-(1-methylpiperidin-4-yl)-2-pyrimidin-4-ylethanone (PubChem CID 116832883) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)-2-pyrimidin-4-ylethanone.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)-2-pyrimidin-4-ylethanone
PubChem CID116832883
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-(1-methylpiperidin-4-yl)-2-pyrimidin-4-ylethanone
SMILESCN1CCC(C(=O)Cc2ccncn2)CC1
InChIInChI=1S/C12H17N3O/c1-15-6-3-10(4-7-15)12(16)8-11-2-5-13-9-14-11/h2,5,9-10H,3-4,6-8H2,1H3
InChIKeyMPCSJJKCXMASBD-UHFFFAOYSA-N
XLogP0.93
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-4-yl)-2-pyrimidin-4-ylethanone?
The IUPAC name of 1-(1-methylpiperidin-4-yl)-2-pyrimidin-4-ylethanone (CID 116832883) is 1-(1-methylpiperidin-4-yl)-2-pyrimidin-4-ylethanone.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)-2-pyrimidin-4-ylethanone?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)-2-pyrimidin-4-ylethanone is CN1CCC(C(=O)Cc2ccncn2)CC1.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)-2-pyrimidin-4-ylethanone?
The InChIKey is MPCSJJKCXMASBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-15-6-3-10(4-7-15)12(16)8-11-2-5-13-9-14-11/h2,5,9-10H,3-4,6-8H2,1H3.
What are the key properties of 1-(1-methylpiperidin-4-yl)-2-pyrimidin-4-ylethanone?
1-(1-methylpiperidin-4-yl)-2-pyrimidin-4-ylethanone has a molecular weight of 219.29 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)-2-pyrimidin-4-ylethanone is sourced from PubChem (CID 116832883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).