7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)purine-2,6-dione

C23H18ClFN4O3 — CID 46061468

IUPAC7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)purine-2,6-dione
SMILESO=C(Cn1cnc2c1c(=O)n(CC1CC1)c(=O)n2-c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClFN4O3/c24-16-5-3-15(4-6-16)19(30)12-27-13-26-21-20(27)22(31)28(11-14-1-2-14)23(32)29(21)18-9-7-17(25)8-10-18/h3-10,13-14H,1-2,11-12H2
InChIKeyZWCCMFRLIKYDKH-UHFFFAOYSA-N
MW452.87 g/mol
LogP3.43
Rot. Bonds6

About 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)purine-2,6-dione

7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)purine-2,6-dione (PubChem CID 46061468) has the molecular formula C23H18ClFN4O3 and a molecular weight of 452.87 g/mol. Its IUPAC name is 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)purine-2,6-dione
PubChem CID46061468
Molecular FormulaC23H18ClFN4O3
Molecular Weight452.87 g/mol
Exact Mass452.11
IUPAC Name7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)purine-2,6-dione
SMILESO=C(Cn1cnc2c1c(=O)n(CC1CC1)c(=O)n2-c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClFN4O3/c24-16-5-3-15(4-6-16)19(30)12-27-13-26-21-20(27)22(31)28(11-14-1-2-14)23(32)29(21)18-9-7-17(25)8-10-18/h3-10,13-14H,1-2,11-12H2
InChIKeyZWCCMFRLIKYDKH-UHFFFAOYSA-N
XLogP3.43
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate
CID 46047285
7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990444
3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061463
6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7111190
ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate
CID 46047195
7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 42862842
7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione
CID 46046950
1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 42862896
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990808
3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990814
ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate
CID 46061481
7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 42862831

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)purine-2,6-dione?
The IUPAC name of 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)purine-2,6-dione (CID 46061468) is 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)purine-2,6-dione.
What is the SMILES notation for 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)purine-2,6-dione?
The canonical SMILES for 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)purine-2,6-dione is O=C(Cn1cnc2c1c(=O)n(CC1CC1)c(=O)n2-c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)purine-2,6-dione?
The InChIKey is ZWCCMFRLIKYDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O3/c24-16-5-3-15(4-6-16)19(30)12-27-13-26-21-20(27)22(31)28(11-14-1-2-14)23(32)29(21)18-9-7-17(25)8-10-18/h3-10,13-14H,1-2,11-12H2.
What are the key properties of 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)purine-2,6-dione?
7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)purine-2,6-dione has a molecular weight of 452.87 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)purine-2,6-dione is sourced from PubChem (CID 46061468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).