5-amino-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one

C9H14ClN3OS — CID 114582735

IUPAC5-amino-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
SMILESCCSCCCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C9H14ClN3OS/c1-2-15-5-3-4-13-6-12-8(10)7(11)9(13)14/h6H,2-5,11H2,1H3
InChIKeyNSVQSPMRYBHOHZ-UHFFFAOYSA-N
MW247.75 g/mol
LogP1.62
Rot. Bonds5

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

5-amino-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one (PubChem CID 114582735) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is 5-amino-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
PubChem CID114582735
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC Name5-amino-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
SMILESCCSCCCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C9H14ClN3OS/c1-2-15-5-3-4-13-6-12-8(10)7(11)9(13)14/h6H,2-5,11H2,1H3
InChIKeyNSVQSPMRYBHOHZ-UHFFFAOYSA-N
XLogP1.62
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one (CID 114582735) is 5-amino-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one is CCSCCCn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
The InChIKey is NSVQSPMRYBHOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3OS/c1-2-15-5-3-4-13-6-12-8(10)7(11)9(13)14/h6H,2-5,11H2,1H3.
What are the key properties of 5-amino-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
5-amino-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one has a molecular weight of 247.75 g/mol, XLogP of 1.62, 5 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-(3-ethylsulfanylpropyl)pyrimidin-4-one is sourced from PubChem (CID 114582735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).