3-[(2-methylpyrimidin-4-yl)methylamino]cyclopent-2-en-1-one

C11H13N3O — CID 104788316

IUPAC3-[(2-methylpyrimidin-4-yl)methylamino]cyclopent-2-en-1-one
SMILESCc1nccc(CNC2=CC(=O)CC2)n1
InChIInChI=1S/C11H13N3O/c1-8-12-5-4-10(14-8)7-13-9-2-3-11(15)6-9/h4-6,13H,2-3,7H2,1H3
InChIKeySKQNMUCIZQOQPD-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.12
Rot. Bonds3

About 3-[(2-methylpyrimidin-4-yl)methylamino]cyclopent-2-en-1-one

3-[(2-methylpyrimidin-4-yl)methylamino]cyclopent-2-en-1-one (PubChem CID 104788316) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[(2-methylpyrimidin-4-yl)methylamino]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(2-methylpyrimidin-4-yl)methylamino]cyclopent-2-en-1-one
PubChem CID104788316
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC Name3-[(2-methylpyrimidin-4-yl)methylamino]cyclopent-2-en-1-one
SMILESCc1nccc(CNC2=CC(=O)CC2)n1
InChIInChI=1S/C11H13N3O/c1-8-12-5-4-10(14-8)7-13-9-2-3-11(15)6-9/h4-6,13H,2-3,7H2,1H3
InChIKeySKQNMUCIZQOQPD-UHFFFAOYSA-N
XLogP1.12
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpyrimidin-4-yl)methylamino]cyclopent-2-en-1-one?
The IUPAC name of 3-[(2-methylpyrimidin-4-yl)methylamino]cyclopent-2-en-1-one (CID 104788316) is 3-[(2-methylpyrimidin-4-yl)methylamino]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[(2-methylpyrimidin-4-yl)methylamino]cyclopent-2-en-1-one?
The canonical SMILES for 3-[(2-methylpyrimidin-4-yl)methylamino]cyclopent-2-en-1-one is Cc1nccc(CNC2=CC(=O)CC2)n1.
What is the InChIKey of 3-[(2-methylpyrimidin-4-yl)methylamino]cyclopent-2-en-1-one?
The InChIKey is SKQNMUCIZQOQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-8-12-5-4-10(14-8)7-13-9-2-3-11(15)6-9/h4-6,13H,2-3,7H2,1H3.
What are the key properties of 3-[(2-methylpyrimidin-4-yl)methylamino]cyclopent-2-en-1-one?
3-[(2-methylpyrimidin-4-yl)methylamino]cyclopent-2-en-1-one has a molecular weight of 203.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpyrimidin-4-yl)methylamino]cyclopent-2-en-1-one is sourced from PubChem (CID 104788316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).