5-amino-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one

C8H10ClN3O3S — CID 114582466

IUPAC5-amino-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
SMILESNc1c(Cl)ncn(C2CCS(=O)(=O)C2)c1=O
InChIInChI=1S/C8H10ClN3O3S/c9-7-6(10)8(13)12(4-11-7)5-1-2-16(14,15)3-5/h4-5H,1-3,10H2
InChIKeyOCJKQHROJWXYIP-UHFFFAOYSA-N
MW263.71 g/mol
LogP-0.16
Rot. Bonds1

About 5-amino-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one

5-amino-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one (PubChem CID 114582466) has the molecular formula C8H10ClN3O3S and a molecular weight of 263.71 g/mol. Its IUPAC name is 5-amino-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
PubChem CID114582466
Molecular FormulaC8H10ClN3O3S
Molecular Weight263.71 g/mol
Exact Mass263.01
IUPAC Name5-amino-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
SMILESNc1c(Cl)ncn(C2CCS(=O)(=O)C2)c1=O
InChIInChI=1S/C8H10ClN3O3S/c9-7-6(10)8(13)12(4-11-7)5-1-2-16(14,15)3-5/h4-5H,1-3,10H2
InChIKeyOCJKQHROJWXYIP-UHFFFAOYSA-N
XLogP-0.16
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.71
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728643
5-Amino-6-chloro-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728644
5-Amino-3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one
CID 106728645
6-Chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
CID 114582027
5-Amino-6-chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 114582458
5-Amino-6-chloro-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one
CID 114582517
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
5-Amino-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
CID 114582735
5,6-Dichloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
CID 114582895
5-Bromo-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
CID 114583321

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one (CID 114582466) is 5-amino-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one is Nc1c(Cl)ncn(C2CCS(=O)(=O)C2)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one?
The InChIKey is OCJKQHROJWXYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O3S/c9-7-6(10)8(13)12(4-11-7)5-1-2-16(14,15)3-5/h4-5H,1-3,10H2.
What are the key properties of 5-amino-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one?
5-amino-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one has a molecular weight of 263.71 g/mol, XLogP of -0.16, 1 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-(1,1-dioxothiolan-3-yl)pyrimidin-4-one is sourced from PubChem (CID 114582466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).