5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one

C9H12ClN3O2 — CID 136979644

IUPAC5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(CO)C2)c1Cl
InChIInChI=1S/C9H12ClN3O2/c10-7-8(11-5-12-9(7)15)13-2-1-6(3-13)4-14/h5-6,14H,1-4H2,(H,11,12,15)
InChIKeyKMZHMKYCUODTJY-UHFFFAOYSA-N
MW229.67 g/mol
LogP0.24
Rot. Bonds2

About 5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one

5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136979644) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136979644
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(CO)C2)c1Cl
InChIInChI=1S/C9H12ClN3O2/c10-7-8(11-5-12-9(7)15)13-2-1-6(3-13)4-14/h5-6,14H,1-4H2,(H,11,12,15)
InChIKeyKMZHMKYCUODTJY-UHFFFAOYSA-N
XLogP0.24
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 136979644) is 5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCC(CO)C2)c1Cl.
What is the InChIKey of 5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is KMZHMKYCUODTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c10-7-8(11-5-12-9(7)15)13-2-1-6(3-13)4-14/h5-6,14H,1-4H2,(H,11,12,15).
What are the key properties of 5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 229.67 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136979644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).