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

C15H19N3O2S — CID 135547369

IUPAC4-amino-2-[3-(2-ethylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1ccccc1OCCCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C15H19N3O2S/c1-2-11-6-3-4-7-12(11)20-8-5-9-21-15-17-13(16)10-14(19)18-15/h3-4,6-7,10H,2,5,8-9H2,1H3,(H3,16,17,18,19)
InChIKeyXBQQXBYIEZFAFQ-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.48
Rot. Bonds7

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

4-amino-2-[3-(2-ethylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135547369) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-amino-2-[3-(2-ethylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[3-(2-ethylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135547369
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name4-amino-2-[3-(2-ethylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1ccccc1OCCCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C15H19N3O2S/c1-2-11-6-3-4-7-12(11)20-8-5-9-21-15-17-13(16)10-14(19)18-15/h3-4,6-7,10H,2,5,8-9H2,1H3,(H3,16,17,18,19)
InChIKeyXBQQXBYIEZFAFQ-UHFFFAOYSA-N
XLogP2.48
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.48
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-(2-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547394
4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547357
4-amino-2-[3-(4-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547380
4-amino-2-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135547379
4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one
CID 136858475
4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one
CID 136685962
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 135495486
4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one
CID 135703673
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile
CID 135990090
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
4-amino-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135772618

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-(2-ethylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[3-(2-ethylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one (CID 135547369) is 4-amino-2-[3-(2-ethylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[3-(2-ethylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[3-(2-ethylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one is CCc1ccccc1OCCCSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 4-amino-2-[3-(2-ethylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is XBQQXBYIEZFAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-2-11-6-3-4-7-12(11)20-8-5-9-21-15-17-13(16)10-14(19)18-15/h3-4,6-7,10H,2,5,8-9H2,1H3,(H3,16,17,18,19).
What are the key properties of 4-amino-2-[3-(2-ethylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[3-(2-ethylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 305.40 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-(2-ethylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135547369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).