3-(4-chlorophenyl)-1-ethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione

C19H16ClN5O2 — CID 42863128

IUPAC3-(4-chlorophenyl)-1-ethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccncc2)n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C19H16ClN5O2/c1-2-24-18(26)16-17(22-12-23(16)11-13-7-9-21-10-8-13)25(19(24)27)15-5-3-14(20)4-6-15/h3-10,12H,2,11H2,1H3
InChIKeyLQLXCFVFODPWFI-UHFFFAOYSA-N
MW381.82 g/mol
LogP2.47
Rot. Bonds4

About 3-(4-chlorophenyl)-1-ethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione

3-(4-chlorophenyl)-1-ethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione (PubChem CID 42863128) has the molecular formula C19H16ClN5O2 and a molecular weight of 381.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-ethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-ethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione
PubChem CID42863128
Molecular FormulaC19H16ClN5O2
Molecular Weight381.82 g/mol
Exact Mass381.10
IUPAC Name3-(4-chlorophenyl)-1-ethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccncc2)n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C19H16ClN5O2/c1-2-24-18(26)16-17(22-12-23(16)11-13-7-9-21-10-8-13)25(19(24)27)15-5-3-14(20)4-6-15/h3-10,12H,2,11H2,1H3
InChIKeyLQLXCFVFODPWFI-UHFFFAOYSA-N
XLogP2.47
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 42862810
1-benzyl-3-(4-chlorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061492
1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047354
3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047304
1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione
CID 46158911
7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione
CID 46047031
1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46047611
1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
CID 46061023
1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 42853191
1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047479
3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 46062036
1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 42853207

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-ethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-ethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione (CID 42863128) is 3-(4-chlorophenyl)-1-ethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-ethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-ethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2ccncc2)n(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 3-(4-chlorophenyl)-1-ethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione?
The InChIKey is LQLXCFVFODPWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2/c1-2-24-18(26)16-17(22-12-23(16)11-13-7-9-21-10-8-13)25(19(24)27)15-5-3-14(20)4-6-15/h3-10,12H,2,11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-ethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione?
3-(4-chlorophenyl)-1-ethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione has a molecular weight of 381.82 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-ethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 42863128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).