3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C17H21ClN6O2 — CID 78334484

IUPAC3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCN1N=C(c2ccc(Cl)cc2)CN2C3C(=O)N(C)C(=O)N(C)C3NC12
InChIInChI=1S/C17H21ClN6O2/c1-4-24-16-19-14-13(15(25)22(3)17(26)21(14)2)23(16)9-12(20-24)10-5-7-11(18)8-6-10/h5-8,13-14,16,19H,4,9H2,1-3H3
InChIKeyMTBHSFAOGFWHKZ-UHFFFAOYSA-N
MW376.85 g/mol
LogP0.79
Rot. Bonds2

About 3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 78334484) has the molecular formula C17H21ClN6O2 and a molecular weight of 376.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID78334484
Molecular FormulaC17H21ClN6O2
Molecular Weight376.85 g/mol
Exact Mass376.14
IUPAC Name3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCN1N=C(c2ccc(Cl)cc2)CN2C3C(=O)N(C)C(=O)N(C)C3NC12
InChIInChI=1S/C17H21ClN6O2/c1-4-24-16-19-14-13(15(25)22(3)17(26)21(14)2)23(16)9-12(20-24)10-5-7-11(18)8-6-10/h5-8,13-14,16,19H,4,9H2,1-3H3
InChIKeyMTBHSFAOGFWHKZ-UHFFFAOYSA-N
XLogP0.79
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Related Compounds

1-benzyl-7,9-dimethyl-3-phenyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 78378206
7,9-dimethyl-1-[(4-methylphenyl)methyl]-3-phenyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280278
7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73327423
7,9-dimethyl-3-phenyl-1-[(E)-3-phenylprop-2-enyl]-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 156593280
7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73281183
7-[(E)-but-2-enyl]-1-[(4-chlorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 167997772
7-[(4-chlorophenyl)methyl]-3,9-dimethyl-1-(2-methylprop-2-enyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280262
9-(4-chlorophenyl)-1,7-dimethyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78327970
1-[(3-chlorophenyl)methyl]-3,9-dimethyl-7-propyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73448758
9-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78369525
methyl 2-[7-[(2-chloro-6-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetate
CID 73259091
2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid
CID 73402126

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 78334484) is 3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CCN1N=C(c2ccc(Cl)cc2)CN2C3C(=O)N(C)C(=O)N(C)C3NC12.
What is the InChIKey of 3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is MTBHSFAOGFWHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O2/c1-4-24-16-19-14-13(15(25)22(3)17(26)21(14)2)23(16)9-12(20-24)10-5-7-11(18)8-6-10/h5-8,13-14,16,19H,4,9H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 376.85 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 78334484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).