4-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenol

C16H17FIN5O2 — CID 136654701

IUPAC4-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenol
SMILESCOc1cc(/C=N\Nc2ncc(F)c(N3CCCC3)n2)cc(I)c1O
InChIInChI=1S/C16H17FIN5O2/c1-25-13-7-10(6-12(18)14(13)24)8-20-22-16-19-9-11(17)15(21-16)23-4-2-3-5-23/h6-9,24H,2-5H2,1H3,(H,19,21,22)/b20-8-
InChIKeyITDNLXOGCFAASN-ZBKNUEDVSA-N
MW457.25 g/mol
LogP2.98
Rot. Bonds5

About 4-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenol

4-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenol (PubChem CID 136654701) has the molecular formula C16H17FIN5O2 and a molecular weight of 457.25 g/mol. Its IUPAC name is 4-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenol
PubChem CID136654701
Molecular FormulaC16H17FIN5O2
Molecular Weight457.25 g/mol
Exact Mass457.04
IUPAC Name4-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenol
SMILESCOc1cc(/C=N\Nc2ncc(F)c(N3CCCC3)n2)cc(I)c1O
InChIInChI=1S/C16H17FIN5O2/c1-25-13-7-10(6-12(18)14(13)24)8-20-22-16-19-9-11(17)15(21-16)23-4-2-3-5-23/h6-9,24H,2-5H2,1H3,(H,19,21,22)/b20-8-
InChIKeyITDNLXOGCFAASN-ZBKNUEDVSA-N
XLogP2.98
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.25
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 17354247
5-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 171131811
2,6-dibromo-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 3456586
N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 18773473
N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 91690968
2-iodo-6-methoxy-4-[(Z)-(phenylhydrazinylidene)methyl]phenol
CID 137034388
2-iodo-6-methoxy-4-[(phenylhydrazinylidene)methyl]phenol
CID 169381560
4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-prop-2-enylphenol
CID 137126682
5-fluoro-N-[(Z)-(3-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 129106591
5-fluoro-N-methyl-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 80766519
2,4-dichloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 135846631
2-iodo-6-methoxy-4-[(E)-[(2-methylphenyl)hydrazinylidene]methyl]phenol
CID 135824305

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenol?
The IUPAC name of 4-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenol (CID 136654701) is 4-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenol.
What is the SMILES notation for 4-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenol?
The canonical SMILES for 4-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenol is COc1cc(/C=N\Nc2ncc(F)c(N3CCCC3)n2)cc(I)c1O.
What is the InChIKey of 4-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenol?
The InChIKey is ITDNLXOGCFAASN-ZBKNUEDVSA-N. The full InChI is InChI=1S/C16H17FIN5O2/c1-25-13-7-10(6-12(18)14(13)24)8-20-22-16-19-9-11(17)15(21-16)23-4-2-3-5-23/h6-9,24H,2-5H2,1H3,(H,19,21,22)/b20-8-.
What are the key properties of 4-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenol?
4-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenol has a molecular weight of 457.25 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenol is sourced from PubChem (CID 136654701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).