2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide

C19H12ClF2N5O2 — CID 24821786

IUPAC2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4c(F)cc(Cl)cc4F)nc32)cc1
InChIInChI=1S/C19H12ClF2N5O2/c1-8-2-4-10(5-3-8)27-18-15(25-19(27)29)14(16(23)28)24-17(26-18)13-11(21)6-9(20)7-12(13)22/h2-7H,1H3,(H2,23,28)(H,25,29)
InChIKeyRBNKBYNBPUZWDG-UHFFFAOYSA-N
MW415.79 g/mol
LogP3.11
Rot. Bonds3

About 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide

2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 24821786) has the molecular formula C19H12ClF2N5O2 and a molecular weight of 415.79 g/mol. Its IUPAC name is 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID24821786
Molecular FormulaC19H12ClF2N5O2
Molecular Weight415.79 g/mol
Exact Mass415.06
IUPAC Name2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4c(F)cc(Cl)cc4F)nc32)cc1
InChIInChI=1S/C19H12ClF2N5O2/c1-8-2-4-10(5-3-8)27-18-15(25-19(27)29)14(16(23)28)24-17(26-18)13-11(21)6-9(20)7-12(13)22/h2-7H,1H3,(H2,23,28)(H,25,29)
InChIKeyRBNKBYNBPUZWDG-UHFFFAOYSA-N
XLogP3.11
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.79
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-9-(2-fluorophenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 7599528
N-[4-[7-(3-fluorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
CID 52920521
2-isobutyl-9-(3-methylphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 3243471
2-cyclohexyl-9-(4-fluorophenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 5310029
2-(2-chlorophenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 5310303
9-(4-fluorophenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide
CID 5310314
Ethyl 2-[6-(aminocarbonyl)-2-(2-chloro-6-fluorophenyl)-9-cyclohexyl-8-oxo-8,9-dihydro-7H-purin-7-YL]acetate
CID 16029264
1-(3-Chloro-phenyl)-3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl]-urea
CID 44281700
2-isopropyl-9-(4-methylphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 20960078
2-butyl-9-(2-fluorophenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 7599536
2-(4-acetylpiperazin-1-yl)-4-[(4-chlorophenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25117985
4-(4-Chloroanilino)-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341326

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide (CID 24821786) is 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide is Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4c(F)cc(Cl)cc4F)nc32)cc1.
What is the InChIKey of 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is RBNKBYNBPUZWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2N5O2/c1-8-2-4-10(5-3-8)27-18-15(25-19(27)29)14(16(23)28)24-17(26-18)13-11(21)6-9(20)7-12(13)22/h2-7H,1H3,(H2,23,28)(H,25,29).
What are the key properties of 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 415.79 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 24821786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).