1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C18H19ClN6O2 — CID 16813623

IUPAC1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(Cc2cccc(Cl)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1C
InChIInChI=1S/C18H19ClN6O2/c1-10-11(2)25-14-15(22(3)18(27)23(4)16(14)26)20-17(25)24(21-10)9-12-6-5-7-13(19)8-12/h5-8,11H,9H2,1-4H3
InChIKeyWJLJRHVCXBCCDI-UHFFFAOYSA-N
MW386.84 g/mol
LogP2.04
Rot. Bonds2

About 1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16813623) has the molecular formula C18H19ClN6O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID16813623
Molecular FormulaC18H19ClN6O2
Molecular Weight386.84 g/mol
Exact Mass386.13
IUPAC Name1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(Cc2cccc(Cl)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1C
InChIInChI=1S/C18H19ClN6O2/c1-10-11(2)25-14-15(22(3)18(27)23(4)16(14)26)20-17(25)24(21-10)9-12-6-5-7-13(19)8-12/h5-8,11H,9H2,1-4H3
InChIKeyWJLJRHVCXBCCDI-UHFFFAOYSA-N
XLogP2.04
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-3,4,7,9-tetramethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509690
(4S)-1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40790319
(4S)-1-[(2-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509700
(4S)-3,4,7,9-tetramethyl-1-(2-phenylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509708
(4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441958
1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610418
3,4,9-trimethyl-1,7-bis[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626757
(4R)-3,4,7,9-tetramethyl-1-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509669
(4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441917
(4S)-7-ethyl-3,4,9-trimethyl-1-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441954
(4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509680
(4S)-1-(2-methoxyethyl)-3,4,9-trimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51443072

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16813623) is 1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CC1=NN(Cc2cccc(Cl)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1C.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is WJLJRHVCXBCCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2/c1-10-11(2)25-14-15(22(3)18(27)23(4)16(14)26)20-17(25)24(21-10)9-12-6-5-7-13(19)8-12/h5-8,11H,9H2,1-4H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 386.84 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16813623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).