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

C21H18ClFN6O3S — CID 4217862

IUPACN-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESO=[N+]([O-])c1cc(C=NNc2ncc(F)c(N3CCOCC3)n2)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H18ClFN6O3S/c22-15-2-4-16(5-3-15)33-19-6-1-14(11-18(19)29(30)31)12-25-27-21-24-13-17(23)20(26-21)28-7-9-32-10-8-28/h1-6,11-13H,7-10H2,(H,24,26,27)
InChIKeyCXPWMJNVPLKYEK-UHFFFAOYSA-N
MW488.93 g/mol
LogP4.61
Rot. Bonds7

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

N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 4217862) has the molecular formula C21H18ClFN6O3S and a molecular weight of 488.93 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID4217862
Molecular FormulaC21H18ClFN6O3S
Molecular Weight488.93 g/mol
Exact Mass488.08
IUPAC NameN-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESO=[N+]([O-])c1cc(C=NNc2ncc(F)c(N3CCOCC3)n2)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H18ClFN6O3S/c22-15-2-4-16(5-3-15)33-19-6-1-14(11-18(19)29(30)31)12-25-27-21-24-13-17(23)20(26-21)28-7-9-32-10-8-28/h1-6,11-13H,7-10H2,(H,24,26,27)
InChIKeyCXPWMJNVPLKYEK-UHFFFAOYSA-N
XLogP4.61
TPSA105.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 54.61
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

5-fluoro-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 44537686
5-fluoro-4-morpholin-4-yl-N-[(Z)-(4-morpholin-4-yl-3-nitrosophenyl)methylideneamino]pyrimidin-2-amine
CID 118070379
5-fluoro-N-[(Z)-(3-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 129106591
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-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
CID 39367808
N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 39378688
N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 4136118
2-[4-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 126221378
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 98095612
2,6-dibromo-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 3456586
2-[4-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
CID 126073844
2,4-dichloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 135846631

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 4217862) is N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is O=[N+]([O-])c1cc(C=NNc2ncc(F)c(N3CCOCC3)n2)ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is CXPWMJNVPLKYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O3S/c22-15-2-4-16(5-3-15)33-19-6-1-14(11-18(19)29(30)31)12-25-27-21-24-13-17(23)20(26-21)28-7-9-32-10-8-28/h1-6,11-13H,7-10H2,(H,24,26,27).
What are the key properties of N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 488.93 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 4217862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).