5-amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one

C9H14ClN3O3S — CID 106728643

IUPAC5-amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
SMILESCC(C)S(=O)(=O)CCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C9H14ClN3O3S/c1-6(2)17(15,16)4-3-13-5-12-8(10)7(11)9(13)14/h5-6H,3-4,11H2,1-2H3
InChIKeyUIEFYZMYCMGDIC-UHFFFAOYSA-N
MW279.75 g/mol
LogP0.30
Rot. Bonds4

About 5-amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one

5-amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one (PubChem CID 106728643) has the molecular formula C9H14ClN3O3S and a molecular weight of 279.75 g/mol. Its IUPAC name is 5-amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
PubChem CID106728643
Molecular FormulaC9H14ClN3O3S
Molecular Weight279.75 g/mol
Exact Mass279.04
IUPAC Name5-amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
SMILESCC(C)S(=O)(=O)CCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C9H14ClN3O3S/c1-6(2)17(15,16)4-3-13-5-12-8(10)7(11)9(13)14/h5-6H,3-4,11H2,1-2H3
InChIKeyUIEFYZMYCMGDIC-UHFFFAOYSA-N
XLogP0.30
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-Chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728640
5-Amino-6-chloro-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728644
5-Amino-3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one
CID 106728645
5,6-Dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728646
6-Chloro-5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728651
6-Chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one
CID 114582276
5-Amino-6-chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 114582458
5-Amino-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
CID 114582466
5-Amino-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
CID 114582566
5-Amino-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one
CID 114582593
5-Amino-6-chloro-3-(3-ethylsulfonylpropyl)pyrimidin-4-one
CID 114582662
5-Amino-6-chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one
CID 114582713

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one (CID 106728643) is 5-amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one is CC(C)S(=O)(=O)CCn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
The InChIKey is UIEFYZMYCMGDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O3S/c1-6(2)17(15,16)4-3-13-5-12-8(10)7(11)9(13)14/h5-6H,3-4,11H2,1-2H3.
What are the key properties of 5-amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
5-amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one has a molecular weight of 279.75 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one is sourced from PubChem (CID 106728643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).