5-amino-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one

C9H12ClN3O2 — CID 114582720

IUPAC5-amino-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one
SMILESNc1c(Cl)ncn(CC2CCOC2)c1=O
InChIInChI=1S/C9H12ClN3O2/c10-8-7(11)9(14)13(5-12-8)3-6-1-2-15-4-6/h5-6H,1-4,11H2
InChIKeyFXECXBLTWRQCAU-UHFFFAOYSA-N
MW229.67 g/mol
LogP0.52
Rot. Bonds2

About 5-amino-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one

5-amino-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one (PubChem CID 114582720) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 5-amino-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one
PubChem CID114582720
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name5-amino-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one
SMILESNc1c(Cl)ncn(CC2CCOC2)c1=O
InChIInChI=1S/C9H12ClN3O2/c10-8-7(11)9(14)13(5-12-8)3-6-1-2-15-4-6/h5-6H,1-4,11H2
InChIKeyFXECXBLTWRQCAU-UHFFFAOYSA-N
XLogP0.52
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one (CID 114582720) is 5-amino-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one is Nc1c(Cl)ncn(CC2CCOC2)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one?
The InChIKey is FXECXBLTWRQCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c10-8-7(11)9(14)13(5-12-8)3-6-1-2-15-4-6/h5-6H,1-4,11H2.
What are the key properties of 5-amino-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one?
5-amino-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one has a molecular weight of 229.67 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 114582720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).