7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylanilino)purine-2,6-dione

C18H20ClN5O2 — CID 1084957

IUPAC7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylanilino)purine-2,6-dione
SMILESC/C(Cl)=C\Cn1c(Nc2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H20ClN5O2/c1-11-5-7-13(8-6-11)20-17-21-15-14(24(17)10-9-12(2)19)16(25)23(4)18(26)22(15)3/h5-9H,10H2,1-4H3,(H,20,21)/b12-9+
InChIKeyAGPXDKZLKIFABY-FMIVXFBMSA-N
MW373.84 g/mol
LogP2.63
Rot. Bonds4

About 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylanilino)purine-2,6-dione

7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylanilino)purine-2,6-dione (PubChem CID 1084957) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylanilino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylanilino)purine-2,6-dione
PubChem CID1084957
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylanilino)purine-2,6-dione
SMILESC/C(Cl)=C\Cn1c(Nc2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H20ClN5O2/c1-11-5-7-13(8-6-11)20-17-21-15-14(24(17)10-9-12(2)19)16(25)23(4)18(26)22(15)3/h5-9H,10H2,1-4H3,(H,20,21)/b12-9+
InChIKeyAGPXDKZLKIFABY-FMIVXFBMSA-N
XLogP2.63
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylanilino)purine-2,6-dione?
The IUPAC name of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylanilino)purine-2,6-dione (CID 1084957) is 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylanilino)purine-2,6-dione.
What is the SMILES notation for 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylanilino)purine-2,6-dione?
The canonical SMILES for 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylanilino)purine-2,6-dione is C/C(Cl)=C\Cn1c(Nc2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylanilino)purine-2,6-dione?
The InChIKey is AGPXDKZLKIFABY-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-11-5-7-13(8-6-11)20-17-21-15-14(24(17)10-9-12(2)19)16(25)23(4)18(26)22(15)3/h5-9H,10H2,1-4H3,(H,20,21)/b12-9+.
What are the key properties of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylanilino)purine-2,6-dione?
7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylanilino)purine-2,6-dione has a molecular weight of 373.84 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylanilino)purine-2,6-dione is sourced from PubChem (CID 1084957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).