9-(4-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

C17H23N5O3 — CID 78211413

IUPAC9-(4-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOc1ccc(N2CCCN3C4C(=O)NC(=O)N(C)C4NC23)cc1
InChIInChI=1S/C17H23N5O3/c1-3-25-12-7-5-11(6-8-12)21-9-4-10-22-13-14(18-16(21)22)20(2)17(24)19-15(13)23/h5-8,13-14,16,18H,3-4,9-10H2,1-2H3,(H,19,23,24)
InChIKeyULALAPNVYATVPJ-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.36
Rot. Bonds3

About 9-(4-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

9-(4-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 78211413) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 9-(4-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(4-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID78211413
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name9-(4-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOc1ccc(N2CCCN3C4C(=O)NC(=O)N(C)C4NC23)cc1
InChIInChI=1S/C17H23N5O3/c1-3-25-12-7-5-11(6-8-12)21-9-4-10-22-13-14(18-16(21)22)20(2)17(24)19-15(13)23/h5-8,13-14,16,18H,3-4,9-10H2,1-2H3,(H,19,23,24)
InChIKeyULALAPNVYATVPJ-UHFFFAOYSA-N
XLogP0.36
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

9-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78336270
3-ethyl-1-methyl-9-(4-phenoxyphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78453420
ethyl 2-[9-(4-methoxyphenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate
CID 78379437
3-(2-ethoxyethyl)-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78332030
1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78348491
9-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78370021
9-(4-ethylphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78379225
6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369485
3-[(2-chlorophenyl)methyl]-1-methyl-9-(4-phenoxyphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78346811
9-(3-chloro-4-methoxyphenyl)-1-methyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78415661
3-[(2,5-dimethylphenyl)methyl]-9-(4-ethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74739824
3-[(3-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78347175

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(4-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 78211413) is 9-(4-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(4-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(4-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is CCOc1ccc(N2CCCN3C4C(=O)NC(=O)N(C)C4NC23)cc1.
What is the InChIKey of 9-(4-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is ULALAPNVYATVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-3-25-12-7-5-11(6-8-12)21-9-4-10-22-13-14(18-16(21)22)20(2)17(24)19-15(13)23/h5-8,13-14,16,18H,3-4,9-10H2,1-2H3,(H,19,23,24).
What are the key properties of 9-(4-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
9-(4-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 345.40 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 78211413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).