7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione

C14H20ClN5O2 — CID 91901147

IUPAC7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
SMILESC/C(Cl)=C/Cn1c(NC(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H20ClN5O2/c1-8(2)16-13-17-11-10(20(13)7-6-9(3)15)12(21)19(5)14(22)18(11)4/h6,8H,7H2,1-5H3,(H,16,17)/b9-6-
InChIKeyZOZPTYDMLXSHCY-TWGQIWQCSA-N
MW325.80 g/mol
LogP1.40
Rot. Bonds4

About 7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione

7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione (PubChem CID 91901147) has the molecular formula C14H20ClN5O2 and a molecular weight of 325.80 g/mol. Its IUPAC name is 7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
PubChem CID91901147
Molecular FormulaC14H20ClN5O2
Molecular Weight325.80 g/mol
Exact Mass325.13
IUPAC Name7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
SMILESC/C(Cl)=C/Cn1c(NC(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H20ClN5O2/c1-8(2)16-13-17-11-10(20(13)7-6-9(3)15)12(21)19(5)14(22)18(11)4/h6,8H,7H2,1-5H3,(H,16,17)/b9-6-
InChIKeyZOZPTYDMLXSHCY-TWGQIWQCSA-N
XLogP1.40
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 51.40
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
8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione
CID 1084952
8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 174454777
7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 6854938
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 3738631
7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 92912363
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 1084935
7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7358726
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 42476703
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione
CID 57498976

Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione?
The IUPAC name of 7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione (CID 91901147) is 7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione?
The canonical SMILES for 7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione is C/C(Cl)=C/Cn1c(NC(C)C)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione?
The InChIKey is ZOZPTYDMLXSHCY-TWGQIWQCSA-N. The full InChI is InChI=1S/C14H20ClN5O2/c1-8(2)16-13-17-11-10(20(13)7-6-9(3)15)12(21)19(5)14(22)18(11)4/h6,8H,7H2,1-5H3,(H,16,17)/b9-6-.
What are the key properties of 7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione?
7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione has a molecular weight of 325.80 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione is sourced from PubChem (CID 91901147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).