8-[2-[3-(4-chloro-3-methylphenoxy)prop-1-en-2-yl]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione

C18H21ClN6O3 — CID 7005654

IUPAC8-[2-[3-(4-chloro-3-methylphenoxy)prop-1-en-2-yl]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
SMILESC=C(COc1ccc(Cl)c(C)c1)NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C18H21ClN6O3/c1-10-8-12(6-7-13(10)19)28-9-11(2)21-22-17-20-15-14(23(17)3)16(26)25(5)18(27)24(15)4/h6-8,21H,2,9H2,1,3-5H3,(H,20,22)
InChIKeyVXIDRYYNNQVCAZ-UHFFFAOYSA-N
MW404.86 g/mol
LogP1.44
Rot. Bonds6

About 8-[2-[3-(4-chloro-3-methylphenoxy)prop-1-en-2-yl]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione

8-[2-[3-(4-chloro-3-methylphenoxy)prop-1-en-2-yl]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 7005654) has the molecular formula C18H21ClN6O3 and a molecular weight of 404.86 g/mol. Its IUPAC name is 8-[2-[3-(4-chloro-3-methylphenoxy)prop-1-en-2-yl]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-[3-(4-chloro-3-methylphenoxy)prop-1-en-2-yl]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID7005654
Molecular FormulaC18H21ClN6O3
Molecular Weight404.86 g/mol
Exact Mass404.14
IUPAC Name8-[2-[3-(4-chloro-3-methylphenoxy)prop-1-en-2-yl]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
SMILESC=C(COc1ccc(Cl)c(C)c1)NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C18H21ClN6O3/c1-10-8-12(6-7-13(10)19)28-9-11(2)21-22-17-20-15-14(23(17)3)16(26)25(5)18(27)24(15)4/h6-8,21H,2,9H2,1,3-5H3,(H,20,22)
InChIKeyVXIDRYYNNQVCAZ-UHFFFAOYSA-N
XLogP1.44
TPSA95.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione
CID 70693293
2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine
CID 103066340
8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 91018410
7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 7006946
8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione
CID 53375712
8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 16805186
7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione
CID 4007494
8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
CID 947545
8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 2815784
7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 736493
8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 16805112

Frequently Asked Questions

What is the IUPAC name of 8-[2-[3-(4-chloro-3-methylphenoxy)prop-1-en-2-yl]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[2-[3-(4-chloro-3-methylphenoxy)prop-1-en-2-yl]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione (CID 7005654) is 8-[2-[3-(4-chloro-3-methylphenoxy)prop-1-en-2-yl]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-[3-(4-chloro-3-methylphenoxy)prop-1-en-2-yl]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-[3-(4-chloro-3-methylphenoxy)prop-1-en-2-yl]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione is C=C(COc1ccc(Cl)c(C)c1)NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 8-[2-[3-(4-chloro-3-methylphenoxy)prop-1-en-2-yl]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is VXIDRYYNNQVCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O3/c1-10-8-12(6-7-13(10)19)28-9-11(2)21-22-17-20-15-14(23(17)3)16(26)25(5)18(27)24(15)4/h6-8,21H,2,9H2,1,3-5H3,(H,20,22).
What are the key properties of 8-[2-[3-(4-chloro-3-methylphenoxy)prop-1-en-2-yl]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
8-[2-[3-(4-chloro-3-methylphenoxy)prop-1-en-2-yl]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 404.86 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[3-(4-chloro-3-methylphenoxy)prop-1-en-2-yl]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 7005654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).