2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one

C14H16FN3O2S — CID 136691224

IUPAC2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Sc2cc(OC)c(N)cc2F)n1
InChIInChI=1S/C14H16FN3O2S/c1-3-4-8-5-13(19)18-14(17-8)21-12-7-11(20-2)10(16)6-9(12)15/h5-7H,3-4,16H2,1-2H3,(H,17,18,19)
InChIKeyXJOUKVRQCYRDIR-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.60
Rot. Bonds5

About 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one

2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 136691224) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID136691224
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Sc2cc(OC)c(N)cc2F)n1
InChIInChI=1S/C14H16FN3O2S/c1-3-4-8-5-13(19)18-14(17-8)21-12-7-11(20-2)10(16)6-9(12)15/h5-7H,3-4,16H2,1-2H3,(H,17,18,19)
InChIKeyXJOUKVRQCYRDIR-UHFFFAOYSA-N
XLogP2.60
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-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

2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135882385
5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968120
4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one
CID 136680347
2-(4-fluoro-3-methoxyphenyl)-4-propyl-1H-pyrimidin-6-one
CID 136889657
2-[2-fluoro-6-(1-hydroxyethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136668293
2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136886237
2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136857296
2-amino-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 135970675
3-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 136985211
2-methyl-6-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carbonitrile
CID 137013863
5-fluoro-2-methoxy-4-propylsulfanylaniline
CID 107260157
2-[2-fluoro-6-(methylaminomethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136730596

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 136691224) is 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(Sc2cc(OC)c(N)cc2F)n1.
What is the InChIKey of 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is XJOUKVRQCYRDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-3-4-8-5-13(19)18-14(17-8)21-12-7-11(20-2)10(16)6-9(12)15/h5-7H,3-4,16H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 309.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136691224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).