4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one

C14H16ClN3O2S — CID 136685962

IUPAC4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCCCCOc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H16ClN3O2S/c15-10-3-5-11(6-4-10)20-7-1-2-8-21-14-17-12(16)9-13(19)18-14/h3-6,9H,1-2,7-8H2,(H3,16,17,18,19)
InChIKeyRVAOJGPFDXPLGF-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.96
Rot. Bonds7

About 4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 136685962) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one
PubChem CID136685962
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCCCCOc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H16ClN3O2S/c15-10-3-5-11(6-4-10)20-7-1-2-8-21-14-17-12(16)9-13(19)18-14/h3-6,9H,1-2,7-8H2,(H3,16,17,18,19)
InChIKeyRVAOJGPFDXPLGF-UHFFFAOYSA-N
XLogP2.96
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.96
H-Bond Donors ≤ 52
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 4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one (CID 136685962) is 4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCCCCOc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is RVAOJGPFDXPLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c15-10-3-5-11(6-4-10)20-7-1-2-8-21-14-17-12(16)9-13(19)18-14/h3-6,9H,1-2,7-8H2,(H3,16,17,18,19).
What are the key properties of 4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 325.82 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136685962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).