N-(3-fluoro-4-methoxyphenyl)-4-phenyl-6-thiomorpholin-4-ylpyrimidin-2-amine

C21H21FN4OS — CID 11502138

IUPACN-(3-fluoro-4-methoxyphenyl)-4-phenyl-6-thiomorpholin-4-ylpyrimidin-2-amine
SMILESCOc1ccc(Nc2nc(-c3ccccc3)cc(N3CCSCC3)n2)cc1F
InChIInChI=1S/C21H21FN4OS/c1-27-19-8-7-16(13-17(19)22)23-21-24-18(15-5-3-2-4-6-15)14-20(25-21)26-9-11-28-12-10-26/h2-8,13-14H,9-12H2,1H3,(H,23,24,25)
InChIKeyUHPFSRWGJAMODE-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.59
Rot. Bonds5

About N-(3-fluoro-4-methoxyphenyl)-4-phenyl-6-thiomorpholin-4-ylpyrimidin-2-amine

N-(3-fluoro-4-methoxyphenyl)-4-phenyl-6-thiomorpholin-4-ylpyrimidin-2-amine (PubChem CID 11502138) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is N-(3-fluoro-4-methoxyphenyl)-4-phenyl-6-thiomorpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-fluoro-4-methoxyphenyl)-4-phenyl-6-thiomorpholin-4-ylpyrimidin-2-amine
PubChem CID11502138
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC NameN-(3-fluoro-4-methoxyphenyl)-4-phenyl-6-thiomorpholin-4-ylpyrimidin-2-amine
SMILESCOc1ccc(Nc2nc(-c3ccccc3)cc(N3CCSCC3)n2)cc1F
InChIInChI=1S/C21H21FN4OS/c1-27-19-8-7-16(13-17(19)22)23-21-24-18(15-5-3-2-4-6-15)14-20(25-21)26-9-11-28-12-10-26/h2-8,13-14H,9-12H2,1H3,(H,23,24,25)
InChIKeyUHPFSRWGJAMODE-UHFFFAOYSA-N
XLogP4.59
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methoxyphenyl)-4-phenyl-6-thiomorpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-(3-fluoro-4-methoxyphenyl)-4-phenyl-6-thiomorpholin-4-ylpyrimidin-2-amine (CID 11502138) is N-(3-fluoro-4-methoxyphenyl)-4-phenyl-6-thiomorpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-(3-fluoro-4-methoxyphenyl)-4-phenyl-6-thiomorpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-(3-fluoro-4-methoxyphenyl)-4-phenyl-6-thiomorpholin-4-ylpyrimidin-2-amine is COc1ccc(Nc2nc(-c3ccccc3)cc(N3CCSCC3)n2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methoxyphenyl)-4-phenyl-6-thiomorpholin-4-ylpyrimidin-2-amine?
The InChIKey is UHPFSRWGJAMODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-27-19-8-7-16(13-17(19)22)23-21-24-18(15-5-3-2-4-6-15)14-20(25-21)26-9-11-28-12-10-26/h2-8,13-14H,9-12H2,1H3,(H,23,24,25).
What are the key properties of N-(3-fluoro-4-methoxyphenyl)-4-phenyl-6-thiomorpholin-4-ylpyrimidin-2-amine?
N-(3-fluoro-4-methoxyphenyl)-4-phenyl-6-thiomorpholin-4-ylpyrimidin-2-amine has a molecular weight of 396.49 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methoxyphenyl)-4-phenyl-6-thiomorpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 11502138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).