4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine

C21H21FN4O3S — CID 11704623

IUPAC4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine
SMILESCOc1ccc(Nc2nc(-c3ccccc3)cc(N3CCS(=O)(=O)CC3)n2)cc1F
InChIInChI=1S/C21H21FN4O3S/c1-29-19-8-7-16(13-17(19)22)23-21-24-18(15-5-3-2-4-6-15)14-20(25-21)26-9-11-30(27,28)12-10-26/h2-8,13-14H,9-12H2,1H3,(H,23,24,25)
InChIKeyUXHWADINEQQEIS-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.27
Rot. Bonds5

About 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine

4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine (PubChem CID 11704623) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine
PubChem CID11704623
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine
SMILESCOc1ccc(Nc2nc(-c3ccccc3)cc(N3CCS(=O)(=O)CC3)n2)cc1F
InChIInChI=1S/C21H21FN4O3S/c1-29-19-8-7-16(13-17(19)22)23-21-24-18(15-5-3-2-4-6-15)14-20(25-21)26-9-11-30(27,28)12-10-26/h2-8,13-14H,9-12H2,1H3,(H,23,24,25)
InChIKeyUXHWADINEQQEIS-UHFFFAOYSA-N
XLogP3.27
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine (CID 11704623) is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine is COc1ccc(Nc2nc(-c3ccccc3)cc(N3CCS(=O)(=O)CC3)n2)cc1F.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine?
The InChIKey is UXHWADINEQQEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-29-19-8-7-16(13-17(19)22)23-21-24-18(15-5-3-2-4-6-15)14-20(25-21)26-9-11-30(27,28)12-10-26/h2-8,13-14H,9-12H2,1H3,(H,23,24,25).
What are the key properties of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine?
4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine has a molecular weight of 428.49 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-fluoro-4-methoxyphenyl)-6-phenylpyrimidin-2-amine is sourced from PubChem (CID 11704623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).