2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide

C17H18FN7O3 — CID 7585872

IUPAC2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide
SMILESCn1c(=O)n(CC(=O)NN)c(=O)c2c1nc1n2CCCN1c1ccc(F)cc1
InChIInChI=1S/C17H18FN7O3/c1-22-14-13(15(27)25(17(22)28)9-12(26)21-19)24-8-2-7-23(16(24)20-14)11-5-3-10(18)4-6-11/h3-6H,2,7-9,19H2,1H3,(H,21,26)
InChIKeyPEASAYNLKUQTLP-UHFFFAOYSA-N
MW387.38 g/mol
LogP-0.43
Rot. Bonds3

About 2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide

2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide (PubChem CID 7585872) has the molecular formula C17H18FN7O3 and a molecular weight of 387.38 g/mol. Its IUPAC name is 2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide.

Molecular Properties

Compound Name2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide
PubChem CID7585872
Molecular FormulaC17H18FN7O3
Molecular Weight387.38 g/mol
Exact Mass387.15
IUPAC Name2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide
SMILESCn1c(=O)n(CC(=O)NN)c(=O)c2c1nc1n2CCCN1c1ccc(F)cc1
InChIInChI=1S/C17H18FN7O3/c1-22-14-13(15(27)25(17(22)28)9-12(26)21-19)24-8-2-7-23(16(24)20-14)11-5-3-10(18)4-6-11/h3-6H,2,7-9,19H2,1H3,(H,21,26)
InChIKeyPEASAYNLKUQTLP-UHFFFAOYSA-N
XLogP-0.43
TPSA120.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4891153
2-[6-(4-ethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetohydrazide
CID 7585916
methyl 2-(1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate
CID 5168390
2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
CID 3792857
ethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate
CID 652214
3-(3-chlorobut-2-enyl)-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 1016481
9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3846804
9-(4-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151435
2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid
CID 6485048
9-(4-methoxyphenyl)-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3790846
1-methyl-9-(4-methylphenyl)-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 5159470
9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626360

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide?
The IUPAC name of 2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide (CID 7585872) is 2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide.
What is the SMILES notation for 2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide?
The canonical SMILES for 2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide is Cn1c(=O)n(CC(=O)NN)c(=O)c2c1nc1n2CCCN1c1ccc(F)cc1.
What is the InChIKey of 2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide?
The InChIKey is PEASAYNLKUQTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN7O3/c1-22-14-13(15(27)25(17(22)28)9-12(26)21-19)24-8-2-7-23(16(24)20-14)11-5-3-10(18)4-6-11/h3-6H,2,7-9,19H2,1H3,(H,21,26).
What are the key properties of 2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide?
2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide has a molecular weight of 387.38 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide is sourced from PubChem (CID 7585872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).