6-chloro-3-(2,3-dihydroxypropyl)pyrimidin-4-one

C7H9ClN2O3 — CID 114582154

IUPAC6-chloro-3-(2,3-dihydroxypropyl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CC(O)CO
InChIInChI=1S/C7H9ClN2O3/c8-6-1-7(13)10(4-9-6)2-5(12)3-11/h1,4-5,11-12H,2-3H2
InChIKeyNXIIETGHIRBIAS-UHFFFAOYSA-N
MW204.61 g/mol
LogP-0.75
Rot. Bonds3

About 6-chloro-3-(2,3-dihydroxypropyl)pyrimidin-4-one

6-chloro-3-(2,3-dihydroxypropyl)pyrimidin-4-one (PubChem CID 114582154) has the molecular formula C7H9ClN2O3 and a molecular weight of 204.61 g/mol. Its IUPAC name is 6-chloro-3-(2,3-dihydroxypropyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2,3-dihydroxypropyl)pyrimidin-4-one
PubChem CID114582154
Molecular FormulaC7H9ClN2O3
Molecular Weight204.61 g/mol
Exact Mass204.03
IUPAC Name6-chloro-3-(2,3-dihydroxypropyl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CC(O)CO
InChIInChI=1S/C7H9ClN2O3/c8-6-1-7(13)10(4-9-6)2-5(12)3-11/h1,4-5,11-12H,2-3H2
InChIKeyNXIIETGHIRBIAS-UHFFFAOYSA-N
XLogP-0.75
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.61
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2,3-dihydroxypropyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2,3-dihydroxypropyl)pyrimidin-4-one (CID 114582154) is 6-chloro-3-(2,3-dihydroxypropyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2,3-dihydroxypropyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2,3-dihydroxypropyl)pyrimidin-4-one is O=c1cc(Cl)ncn1CC(O)CO.
What is the InChIKey of 6-chloro-3-(2,3-dihydroxypropyl)pyrimidin-4-one?
The InChIKey is NXIIETGHIRBIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O3/c8-6-1-7(13)10(4-9-6)2-5(12)3-11/h1,4-5,11-12H,2-3H2.
What are the key properties of 6-chloro-3-(2,3-dihydroxypropyl)pyrimidin-4-one?
6-chloro-3-(2,3-dihydroxypropyl)pyrimidin-4-one has a molecular weight of 204.61 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,3-dihydroxypropyl)pyrimidin-4-one is sourced from PubChem (CID 114582154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).