2-[2-[(2-chloro-4-fluorophenyl)methylidene]hydrazinyl]-8-cyclopentyl-5-methylpteridine-6,7-dione

C19H18ClFN6O2 — CID 154640813

IUPAC2-[2-[(2-chloro-4-fluorophenyl)methylidene]hydrazinyl]-8-cyclopentyl-5-methylpteridine-6,7-dione
SMILESCn1c(=O)c(=O)n(C2CCCC2)c2nc(NN=Cc3ccc(F)cc3Cl)ncc21
InChIInChI=1S/C19H18ClFN6O2/c1-26-15-10-22-19(25-23-9-11-6-7-12(21)8-14(11)20)24-16(15)27(18(29)17(26)28)13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,22,24,25)
InChIKeyOBUOIQUTNFKKQB-UHFFFAOYSA-N
MW416.84 g/mol
LogP2.84
Rot. Bonds4

About 2-[2-[(2-chloro-4-fluorophenyl)methylidene]hydrazinyl]-8-cyclopentyl-5-methylpteridine-6,7-dione

2-[2-[(2-chloro-4-fluorophenyl)methylidene]hydrazinyl]-8-cyclopentyl-5-methylpteridine-6,7-dione (PubChem CID 154640813) has the molecular formula C19H18ClFN6O2 and a molecular weight of 416.84 g/mol. Its IUPAC name is 2-[2-[(2-chloro-4-fluorophenyl)methylidene]hydrazinyl]-8-cyclopentyl-5-methylpteridine-6,7-dione.

Molecular Properties

Compound Name2-[2-[(2-chloro-4-fluorophenyl)methylidene]hydrazinyl]-8-cyclopentyl-5-methylpteridine-6,7-dione
PubChem CID154640813
Molecular FormulaC19H18ClFN6O2
Molecular Weight416.84 g/mol
Exact Mass416.12
IUPAC Name2-[2-[(2-chloro-4-fluorophenyl)methylidene]hydrazinyl]-8-cyclopentyl-5-methylpteridine-6,7-dione
SMILESCn1c(=O)c(=O)n(C2CCCC2)c2nc(NN=Cc3ccc(F)cc3Cl)ncc21
InChIInChI=1S/C19H18ClFN6O2/c1-26-15-10-22-19(25-23-9-11-6-7-12(21)8-14(11)20)24-16(15)27(18(29)17(26)28)13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,22,24,25)
InChIKeyOBUOIQUTNFKKQB-UHFFFAOYSA-N
XLogP2.84
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-cyclopentyl-5-methyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]pteridine-6,7-dione
CID 154640810
8-cyclopentyl-2-hydrazinyl-5-methylpteridine-6,7-dione
CID 154640809
2-[2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-5-methyl-8H-pteridine-6,7-dione
CID 154640795
9-cyclopentyl-7-methyl-2-(piperidin-4-ylamino)purin-8-one
CID 177341135
7-fluoro-1-methyl-4-piperidin-4-ylpyrido[2,3-b]pyrazine-2,3-dione;dihydrochloride
CID 169081128
8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione
CID 164903227
9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one
CID 67159329
9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one
CID 67159293
8-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 177341126
6,7-dichloro-1-methyl-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrido[2,3-b]pyrazine-2,3-dione
CID 170344679
8-cyclopentyl-2-[2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-7-ethyl-5-methyl-7H-pteridin-6-one
CID 175122644
2-(chloromethyl)-1-cyclopentyl-6-fluorobenzimidazole
CID 62377893

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-4-fluorophenyl)methylidene]hydrazinyl]-8-cyclopentyl-5-methylpteridine-6,7-dione?
The IUPAC name of 2-[2-[(2-chloro-4-fluorophenyl)methylidene]hydrazinyl]-8-cyclopentyl-5-methylpteridine-6,7-dione (CID 154640813) is 2-[2-[(2-chloro-4-fluorophenyl)methylidene]hydrazinyl]-8-cyclopentyl-5-methylpteridine-6,7-dione.
What is the SMILES notation for 2-[2-[(2-chloro-4-fluorophenyl)methylidene]hydrazinyl]-8-cyclopentyl-5-methylpteridine-6,7-dione?
The canonical SMILES for 2-[2-[(2-chloro-4-fluorophenyl)methylidene]hydrazinyl]-8-cyclopentyl-5-methylpteridine-6,7-dione is Cn1c(=O)c(=O)n(C2CCCC2)c2nc(NN=Cc3ccc(F)cc3Cl)ncc21.
What is the InChIKey of 2-[2-[(2-chloro-4-fluorophenyl)methylidene]hydrazinyl]-8-cyclopentyl-5-methylpteridine-6,7-dione?
The InChIKey is OBUOIQUTNFKKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O2/c1-26-15-10-22-19(25-23-9-11-6-7-12(21)8-14(11)20)24-16(15)27(18(29)17(26)28)13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,22,24,25).
What are the key properties of 2-[2-[(2-chloro-4-fluorophenyl)methylidene]hydrazinyl]-8-cyclopentyl-5-methylpteridine-6,7-dione?
2-[2-[(2-chloro-4-fluorophenyl)methylidene]hydrazinyl]-8-cyclopentyl-5-methylpteridine-6,7-dione has a molecular weight of 416.84 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-4-fluorophenyl)methylidene]hydrazinyl]-8-cyclopentyl-5-methylpteridine-6,7-dione is sourced from PubChem (CID 154640813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).