5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

C17H19FIN5O3 — CID 17354247

IUPAC5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCOc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc(I)c1OC
InChIInChI=1S/C17H19FIN5O3/c1-25-14-8-11(7-13(19)15(14)26-2)9-21-23-17-20-10-12(18)16(22-17)24-3-5-27-6-4-24/h7-10H,3-6H2,1-2H3,(H,20,22,23)/b21-9+
InChIKeyWZIVLSRVZWUBCL-ZVBGSRNCSA-N
MW487.27 g/mol
LogP2.52
Rot. Bonds6

About 5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 17354247) has the molecular formula C17H19FIN5O3 and a molecular weight of 487.27 g/mol. Its IUPAC name is 5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID17354247
Molecular FormulaC17H19FIN5O3
Molecular Weight487.27 g/mol
Exact Mass487.05
IUPAC Name5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCOc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc(I)c1OC
InChIInChI=1S/C17H19FIN5O3/c1-25-14-8-11(7-13(19)15(14)26-2)9-21-23-17-20-10-12(18)16(22-17)24-3-5-27-6-4-24/h7-10H,3-6H2,1-2H3,(H,20,22,23)/b21-9+
InChIKeyWZIVLSRVZWUBCL-ZVBGSRNCSA-N
XLogP2.52
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenol
CID 136654701
N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 18773473
2,6-dibromo-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 3456586
5-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 171131811
5-fluoro-N-[(Z)-(3-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 129106591
5-fluoro-4-morpholin-4-yl-N-[(Z)-(4-morpholin-4-yl-3-nitrosophenyl)methylideneamino]pyrimidin-2-amine
CID 118070379
N-[(2,7-diethoxynaphthalen-1-yl)methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 5005049
2,4-dichloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 135846631
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
2-[4-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
CID 126073844
N-[(2-butoxynaphthalen-1-yl)methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 3797340

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (CID 17354247) is 5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is COc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc(I)c1OC.
What is the InChIKey of 5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is WZIVLSRVZWUBCL-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H19FIN5O3/c1-25-14-8-11(7-13(19)15(14)26-2)9-21-23-17-20-10-12(18)16(22-17)24-3-5-27-6-4-24/h7-10H,3-6H2,1-2H3,(H,20,22,23)/b21-9+.
What are the key properties of 5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 487.27 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 17354247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).