8-[(2E)-2-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione

C19H17FN8O5 — CID 135650823

IUPAC8-[(2E)-2-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N/N=C/c3c(O)n(-c4ccccc4F)c(=O)[nH]c3=O)n2C)n(C)c1=O
InChIInChI=1S/C19H17FN8O5/c1-25-12-13(26(2)19(33)27(3)16(12)31)22-17(25)24-21-8-9-14(29)23-18(32)28(15(9)30)11-7-5-4-6-10(11)20/h4-8,30H,1-3H3,(H,22,24)(H,23,29,32)/b21-8+
InChIKeyQRXPHIXIZUNCDU-ODCIPOBUSA-N
MW456.39 g/mol
LogP-0.90
Rot. Bonds4

About 8-[(2E)-2-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione

8-[(2E)-2-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 135650823) has the molecular formula C19H17FN8O5 and a molecular weight of 456.39 g/mol. Its IUPAC name is 8-[(2E)-2-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID135650823
Molecular FormulaC19H17FN8O5
Molecular Weight456.39 g/mol
Exact Mass456.13
IUPAC Name8-[(2E)-2-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N/N=C/c3c(O)n(-c4ccccc4F)c(=O)[nH]c3=O)n2C)n(C)c1=O
InChIInChI=1S/C19H17FN8O5/c1-25-12-13(26(2)19(33)27(3)16(12)31)22-17(25)24-21-8-9-14(29)23-18(32)28(15(9)30)11-7-5-4-6-10(11)20/h4-8,30H,1-3H3,(H,22,24)(H,23,29,32)/b21-8+
InChIKeyQRXPHIXIZUNCDU-ODCIPOBUSA-N
XLogP-0.90
TPSA161.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

8-[(2Z)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 137273846
8-[(2E)-2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 135485051
8-[(2E)-2-[(1-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 135549620
8-[(2E)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 135429766
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 3709782
8-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 5356669
N-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 5131295
8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 5096880
5-[(4-chlorophenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 1379774
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 4003251
8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 6027536
1-(2-fluorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione
CID 3377859

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(2E)-2-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione (CID 135650823) is 8-[(2E)-2-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N/N=C/c3c(O)n(-c4ccccc4F)c(=O)[nH]c3=O)n2C)n(C)c1=O.
What is the InChIKey of 8-[(2E)-2-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is QRXPHIXIZUNCDU-ODCIPOBUSA-N. The full InChI is InChI=1S/C19H17FN8O5/c1-25-12-13(26(2)19(33)27(3)16(12)31)22-17(25)24-21-8-9-14(29)23-18(32)28(15(9)30)11-7-5-4-6-10(11)20/h4-8,30H,1-3H3,(H,22,24)(H,23,29,32)/b21-8+.
What are the key properties of 8-[(2E)-2-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(2E)-2-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 456.39 g/mol, XLogP of -0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 135650823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).