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

C18H19BrN6O2 — CID 40797903

IUPAC(4S)-7-[(4-bromophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(C)c2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2[C@H]1C
InChIInChI=1S/C18H19BrN6O2/c1-10-11(2)25-14-15(20-17(25)23(4)21-10)22(3)18(27)24(16(14)26)9-12-5-7-13(19)8-6-12/h5-8,11H,9H2,1-4H3/t11-/m0/s1
InChIKeyZWUNJVDABVVFSO-NSHDSACASA-N
MW431.29 g/mol
LogP2.09
Rot. Bonds2

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

(4S)-7-[(4-bromophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 40797903) has the molecular formula C18H19BrN6O2 and a molecular weight of 431.29 g/mol. Its IUPAC name is (4S)-7-[(4-bromophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name(4S)-7-[(4-bromophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID40797903
Molecular FormulaC18H19BrN6O2
Molecular Weight431.29 g/mol
Exact Mass430.08
IUPAC Name(4S)-7-[(4-bromophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(C)c2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2[C@H]1C
InChIInChI=1S/C18H19BrN6O2/c1-10-11(2)25-14-15(20-17(25)23(4)21-10)22(3)18(27)24(16(14)26)9-12-5-7-13(19)8-6-12/h5-8,11H,9H2,1-4H3/t11-/m0/s1
InChIKeyZWUNJVDABVVFSO-NSHDSACASA-N
XLogP2.09
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3,4,9-trimethyl-1,7-bis[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626757
7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16614579
1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018521
(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
(4R)-7-benzyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40789248
(4R)-7-[(4-chlorophenyl)methyl]-1-(2-ethoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40790284
(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
(7S)-3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106147
1,7-diethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798121
1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626755
(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 (4S)-7-[(4-bromophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of (4S)-7-[(4-bromophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 40797903) is (4S)-7-[(4-bromophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for (4S)-7-[(4-bromophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for (4S)-7-[(4-bromophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CC1=NN(C)c2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2[C@H]1C.
What is the InChIKey of (4S)-7-[(4-bromophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is ZWUNJVDABVVFSO-NSHDSACASA-N. The full InChI is InChI=1S/C18H19BrN6O2/c1-10-11(2)25-14-15(20-17(25)23(4)21-10)22(3)18(27)24(16(14)26)9-12-5-7-13(19)8-6-12/h5-8,11H,9H2,1-4H3/t11-/m0/s1.
What are the key properties of (4S)-7-[(4-bromophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
(4S)-7-[(4-bromophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 431.29 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-[(4-bromophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 40797903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).