7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione

C19H18N6O5 — CID 167133205

IUPAC7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2ccc(/C=C3/C(=O)NC(=O)NC3O)cc2)n(C)c1=O
InChIInChI=1S/C19H18N6O5/c1-23-14-13(17(28)24(2)19(23)30)25(9-20-14)8-11-5-3-10(4-6-11)7-12-15(26)21-18(29)22-16(12)27/h3-7,9,15,26H,8H2,1-2H3,(H2,21,22,27,29)/b12-7+
InChIKeyQPIOWYOMJZURDM-KPKJPENVSA-N
MW410.39 g/mol
LogP-0.98
Rot. Bonds3

About 7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione

7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 167133205) has the molecular formula C19H18N6O5 and a molecular weight of 410.39 g/mol. Its IUPAC name is 7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID167133205
Molecular FormulaC19H18N6O5
Molecular Weight410.39 g/mol
Exact Mass410.13
IUPAC Name7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2ccc(/C=C3/C(=O)NC(=O)NC3O)cc2)n(C)c1=O
InChIInChI=1S/C19H18N6O5/c1-23-14-13(17(28)24(2)19(23)30)25(9-20-14)8-11-5-3-10(4-6-11)7-12-15(26)21-18(29)22-16(12)27/h3-7,9,15,26H,8H2,1-2H3,(H2,21,22,27,29)/b12-7+
InChIKeyQPIOWYOMJZURDM-KPKJPENVSA-N
XLogP-0.98
TPSA140.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione
CID 167188593
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one
CID 164804701
1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one
CID 164952474
benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
CID 6969275
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155704861
7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 47110926
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110175132
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione (CID 167133205) is 7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2Cc2ccc(/C=C3/C(=O)NC(=O)NC3O)cc2)n(C)c1=O.
What is the InChIKey of 7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is QPIOWYOMJZURDM-KPKJPENVSA-N. The full InChI is InChI=1S/C19H18N6O5/c1-23-14-13(17(28)24(2)19(23)30)25(9-20-14)8-11-5-3-10(4-6-11)7-12-15(26)21-18(29)22-16(12)27/h3-7,9,15,26H,8H2,1-2H3,(H2,21,22,27,29)/b12-7+.
What are the key properties of 7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione?
7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 410.39 g/mol, XLogP of -0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 167133205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).