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

C15H19N3O3S — CID 135547357

IUPAC4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1cc(C)ccc1OCCCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C15H19N3O3S/c1-10-4-5-11(12(8-10)20-2)21-6-3-7-22-15-17-13(16)9-14(19)18-15/h4-5,8-9H,3,6-7H2,1-2H3,(H3,16,17,18,19)
InChIKeyNJNUXFGZQIRTCE-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.23
Rot. Bonds7

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

4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135547357) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135547357
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1cc(C)ccc1OCCCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C15H19N3O3S/c1-10-4-5-11(12(8-10)20-2)21-6-3-7-22-15-17-13(16)9-14(19)18-15/h4-5,8-9H,3,6-7H2,1-2H3,(H3,16,17,18,19)
InChIKeyNJNUXFGZQIRTCE-UHFFFAOYSA-N
XLogP2.23
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-[3-(2-ethylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547369
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-(4-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547380
4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one
CID 136685962
4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135473640
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-[2-(3-ethylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135547379
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 135706250
1-(3-chloropropoxy)-2-methoxy-4-methylbenzene
CID 23036323
2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one
CID 136687452

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one (CID 135547357) is 4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one is COc1cc(C)ccc1OCCCSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is NJNUXFGZQIRTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-10-4-5-11(12(8-10)20-2)21-6-3-7-22-15-17-13(16)9-14(19)18-15/h4-5,8-9H,3,6-7H2,1-2H3,(H3,16,17,18,19).
What are the key properties of 4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 321.40 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135547357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).