8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione

C17H18ClN5O2 — CID 1084952

IUPAC8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione
SMILESC/C(Cl)=C/Cn1c(Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H18ClN5O2/c1-11(18)9-10-23-13-14(21(2)17(25)22(3)15(13)24)20-16(23)19-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,19,20)/b11-9-
InChIKeyJXZLJZZZOZWQAJ-LUAWRHEFSA-N
MW359.82 g/mol
LogP2.32
Rot. Bonds4

About 8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione

8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 1084952) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione
PubChem CID1084952
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione
SMILESC/C(Cl)=C/Cn1c(Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H18ClN5O2/c1-11(18)9-10-23-13-14(21(2)17(25)22(3)15(13)24)20-16(23)19-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,19,20)/b11-9-
InChIKeyJXZLJZZZOZWQAJ-LUAWRHEFSA-N
XLogP2.32
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(E)-3-chlorobut-2-enyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 6341383
7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
CID 91901147
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 3738631
7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 6854938
8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 99806357
2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid
CID 42109373
7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione
CID 988150
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 92912363
2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid
CID 25283457
8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 7011362
2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate
CID 2729715

Frequently Asked Questions

What is the IUPAC name of 8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione (CID 1084952) is 8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione is C/C(Cl)=C/Cn1c(Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is JXZLJZZZOZWQAJ-LUAWRHEFSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c1-11(18)9-10-23-13-14(21(2)17(25)22(3)15(13)24)20-16(23)19-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,19,20)/b11-9-.
What are the key properties of 8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione?
8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 359.82 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1084952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).