4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one

C14H17N3O2S — CID 135547379

IUPAC4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1cccc(OCCSc2nc(N)cc(=O)[nH]2)c1
InChIInChI=1S/C14H17N3O2S/c1-2-10-4-3-5-11(8-10)19-6-7-20-14-16-12(15)9-13(18)17-14/h3-5,8-9H,2,6-7H2,1H3,(H3,15,16,17,18)
InChIKeyBAWSCHDYXIFDCN-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.09
Rot. Bonds6

About 4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135547379) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135547379
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1cccc(OCCSc2nc(N)cc(=O)[nH]2)c1
InChIInChI=1S/C14H17N3O2S/c1-2-10-4-3-5-11(8-10)19-6-7-20-14-16-12(15)9-13(18)17-14/h3-5,8-9H,2,6-7H2,1H3,(H3,15,16,17,18)
InChIKeyBAWSCHDYXIFDCN-UHFFFAOYSA-N
XLogP2.09
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.09
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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Related Compounds

4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135547371
4-amino-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135463640
4-amino-2-[3-(2-ethylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547369
4-amino-2-[3-(4-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547380
4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one
CID 136685962
4-(ethylsulfanylmethyl)-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 136686624
4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135435935
4-amino-2-[3-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547394
4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one
CID 135703673
4-amino-2-[(3-iodophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135476156
2-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797551
4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547357

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one (CID 135547379) is 4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one is CCc1cccc(OCCSc2nc(N)cc(=O)[nH]2)c1.
What is the InChIKey of 4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is BAWSCHDYXIFDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-2-10-4-3-5-11(8-10)19-6-7-20-14-16-12(15)9-13(18)17-14/h3-5,8-9H,2,6-7H2,1H3,(H3,15,16,17,18).
What are the key properties of 4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 291.38 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135547379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).