5-fluoro-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

C22H21FN6O3S — CID 44537686

IUPAC5-fluoro-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1ccc(Sc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H21FN6O3S/c1-15-2-5-17(6-3-15)33-20-7-4-16(12-19(20)29(30)31)13-25-27-22-24-14-18(23)21(26-22)28-8-10-32-11-9-28/h2-7,12-14H,8-11H2,1H3,(H,24,26,27)/b25-13+
InChIKeyKYHUOJRRONJFEA-DHRITJCHSA-N
MW468.51 g/mol
LogP4.27
Rot. Bonds7

About 5-fluoro-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

5-fluoro-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 44537686) has the molecular formula C22H21FN6O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is 5-fluoro-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID44537686
Molecular FormulaC22H21FN6O3S
Molecular Weight468.51 g/mol
Exact Mass468.14
IUPAC Name5-fluoro-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1ccc(Sc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H21FN6O3S/c1-15-2-5-17(6-3-15)33-20-7-4-16(12-19(20)29(30)31)13-25-27-22-24-14-18(23)21(26-22)28-8-10-32-11-9-28/h2-7,12-14H,8-11H2,1H3,(H,24,26,27)/b25-13+
InChIKeyKYHUOJRRONJFEA-DHRITJCHSA-N
XLogP4.27
TPSA105.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 4217862
5-fluoro-N-[(Z)-(3-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 129106591
N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 39378688
5-fluoro-4-morpholin-4-yl-N-[(Z)-(4-morpholin-4-yl-3-nitrosophenyl)methylideneamino]pyrimidin-2-amine
CID 118070379
2-[4-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
CID 126073844
2-[4-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 126221378
N-[(Z)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527
2,6-dibromo-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 3456586
N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 4136118
5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 17354247
2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3256453
N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 126001855

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (CID 44537686) is 5-fluoro-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is Cc1ccc(Sc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 5-fluoro-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is KYHUOJRRONJFEA-DHRITJCHSA-N. The full InChI is InChI=1S/C22H21FN6O3S/c1-15-2-5-17(6-3-15)33-20-7-4-16(12-19(20)29(30)31)13-25-27-22-24-14-18(23)21(26-22)28-8-10-32-11-9-28/h2-7,12-14H,8-11H2,1H3,(H,24,26,27)/b25-13+.
What are the key properties of 5-fluoro-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
5-fluoro-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 468.51 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 44537686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).