3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one

C9H13N3O — CID 63769704

IUPAC3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one
SMILESO=c1ccncn1CC1CCNC1
InChIInChI=1S/C9H13N3O/c13-9-2-4-11-7-12(9)6-8-1-3-10-5-8/h2,4,7-8,10H,1,3,5-6H2
InChIKeyRKPVFOPFMKJSEQ-UHFFFAOYSA-N
MW179.22 g/mol
LogP-0.15
Rot. Bonds2

About 3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one

3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one (PubChem CID 63769704) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one
PubChem CID63769704
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one
SMILESO=c1ccncn1CC1CCNC1
InChIInChI=1S/C9H13N3O/c13-9-2-4-11-7-12(9)6-8-1-3-10-5-8/h2,4,7-8,10H,1,3,5-6H2
InChIKeyRKPVFOPFMKJSEQ-UHFFFAOYSA-N
XLogP-0.15
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one?
The IUPAC name of 3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one (CID 63769704) is 3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one is O=c1ccncn1CC1CCNC1.
What is the InChIKey of 3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one?
The InChIKey is RKPVFOPFMKJSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c13-9-2-4-11-7-12(9)6-8-1-3-10-5-8/h2,4,7-8,10H,1,3,5-6H2.
What are the key properties of 3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one?
3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one has a molecular weight of 179.22 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 63769704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).