7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione

C21H17Cl2FN4O3 — CID 46062180

IUPAC7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione
SMILESCOCCn1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2cccc(F)c2)c1=O
InChIInChI=1S/C21H17Cl2FN4O3/c1-31-8-7-27-20(29)18-19(28(21(27)30)15-4-2-3-14(24)10-15)25-12-26(18)11-13-5-6-16(22)17(23)9-13/h2-6,9-10,12H,7-8,11H2,1H3
InChIKeyVJWNRXNHRFGADY-UHFFFAOYSA-N
MW463.30 g/mol
LogP3.49
Rot. Bonds6

About 7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione

7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione (PubChem CID 46062180) has the molecular formula C21H17Cl2FN4O3 and a molecular weight of 463.30 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione
PubChem CID46062180
Molecular FormulaC21H17Cl2FN4O3
Molecular Weight463.30 g/mol
Exact Mass462.07
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione
SMILESCOCCn1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2cccc(F)c2)c1=O
InChIInChI=1S/C21H17Cl2FN4O3/c1-31-8-7-27-20(29)18-19(28(21(27)30)15-4-2-3-14(24)10-15)25-12-26(18)11-13-5-6-16(22)17(23)9-13/h2-6,9-10,12H,7-8,11H2,1H3
InChIKeyVJWNRXNHRFGADY-UHFFFAOYSA-N
XLogP3.49
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione
CID 46061674
7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione
CID 46047055
7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione
CID 46047031
7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 46163703
3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
CID 42853009
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione
CID 46062241
1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46061280
7-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 42862730
7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione
CID 46046950
7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047663
1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061356
3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione
CID 46061319

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione (CID 46062180) is 7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione is COCCn1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2cccc(F)c2)c1=O.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione?
The InChIKey is VJWNRXNHRFGADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O3/c1-31-8-7-27-20(29)18-19(28(21(27)30)15-4-2-3-14(24)10-15)25-12-26(18)11-13-5-6-16(22)17(23)9-13/h2-6,9-10,12H,7-8,11H2,1H3.
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione?
7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione has a molecular weight of 463.30 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione is sourced from PubChem (CID 46062180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).