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

C7H10ClN3OS — CID 114582840

IUPAC5-amino-6-chloro-3-(2-methylsulfanylethyl)pyrimidin-4-one
SMILESCSCCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C7H10ClN3OS/c1-13-3-2-11-4-10-6(8)5(9)7(11)12/h4H,2-3,9H2,1H3
InChIKeyCTJBUWBWLGGTLW-UHFFFAOYSA-N
MW219.70 g/mol
LogP0.84
Rot. Bonds3

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

5-amino-6-chloro-3-(2-methylsulfanylethyl)pyrimidin-4-one (PubChem CID 114582840) has the molecular formula C7H10ClN3OS and a molecular weight of 219.70 g/mol. Its IUPAC name is 5-amino-6-chloro-3-(2-methylsulfanylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-(2-methylsulfanylethyl)pyrimidin-4-one
PubChem CID114582840
Molecular FormulaC7H10ClN3OS
Molecular Weight219.70 g/mol
Exact Mass219.02
IUPAC Name5-amino-6-chloro-3-(2-methylsulfanylethyl)pyrimidin-4-one
SMILESCSCCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C7H10ClN3OS/c1-13-3-2-11-4-10-6(8)5(9)7(11)12/h4H,2-3,9H2,1H3
InChIKeyCTJBUWBWLGGTLW-UHFFFAOYSA-N
XLogP0.84
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.70
LogP ≤ 50.84
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-(2-methylsulfanylethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-(2-methylsulfanylethyl)pyrimidin-4-one (CID 114582840) is 5-amino-6-chloro-3-(2-methylsulfanylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-(2-methylsulfanylethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-(2-methylsulfanylethyl)pyrimidin-4-one is CSCCn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-(2-methylsulfanylethyl)pyrimidin-4-one?
The InChIKey is CTJBUWBWLGGTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3OS/c1-13-3-2-11-4-10-6(8)5(9)7(11)12/h4H,2-3,9H2,1H3.
What are the key properties of 5-amino-6-chloro-3-(2-methylsulfanylethyl)pyrimidin-4-one?
5-amino-6-chloro-3-(2-methylsulfanylethyl)pyrimidin-4-one has a molecular weight of 219.70 g/mol, XLogP of 0.84, 3 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-(2-methylsulfanylethyl)pyrimidin-4-one is sourced from PubChem (CID 114582840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).