5-chloro-1-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-dione

C11H16ClN3O2 — CID 66425170

IUPAC5-chloro-1-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCN2CCCC2)cc1Cl
InChIInChI=1S/C11H16ClN3O2/c12-9-8-15(11(17)13-10(9)16)7-3-6-14-4-1-2-5-14/h8H,1-7H2,(H,13,16,17)
InChIKeyOMBSHULDWXWYPJ-UHFFFAOYSA-N
MW257.72 g/mol
LogP0.68
Rot. Bonds4

About 5-chloro-1-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-dione

5-chloro-1-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-dione (PubChem CID 66425170) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 5-chloro-1-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-chloro-1-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-dione
PubChem CID66425170
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name5-chloro-1-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCN2CCCC2)cc1Cl
InChIInChI=1S/C11H16ClN3O2/c12-9-8-15(11(17)13-10(9)16)7-3-6-14-4-1-2-5-14/h8H,1-7H2,(H,13,16,17)
InChIKeyOMBSHULDWXWYPJ-UHFFFAOYSA-N
XLogP0.68
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-dione?
The IUPAC name of 5-chloro-1-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-dione (CID 66425170) is 5-chloro-1-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-chloro-1-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-chloro-1-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCCN2CCCC2)cc1Cl.
What is the InChIKey of 5-chloro-1-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-dione?
The InChIKey is OMBSHULDWXWYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c12-9-8-15(11(17)13-10(9)16)7-3-6-14-4-1-2-5-14/h8H,1-7H2,(H,13,16,17).
What are the key properties of 5-chloro-1-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-dione?
5-chloro-1-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-dione has a molecular weight of 257.72 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 66425170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).