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

C18H18Cl2N6O2 — CID 40790319

IUPAC(4S)-1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(Cc2ccc(Cl)cc2Cl)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C
InChIInChI=1S/C18H18Cl2N6O2/c1-9-10(2)26-14-15(23(3)18(28)24(4)16(14)27)21-17(26)25(22-9)8-11-5-6-12(19)7-13(11)20/h5-7,10H,8H2,1-4H3/t10-/m0/s1
InChIKeyCMUUSWHELJSKAR-JTQLQIEISA-N
MW421.29 g/mol
LogP2.70
Rot. Bonds2

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

(4S)-1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 40790319) has the molecular formula C18H18Cl2N6O2 and a molecular weight of 421.29 g/mol. Its IUPAC name is (4S)-1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name(4S)-1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID40790319
Molecular FormulaC18H18Cl2N6O2
Molecular Weight421.29 g/mol
Exact Mass420.09
IUPAC Name(4S)-1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(Cc2ccc(Cl)cc2Cl)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C
InChIInChI=1S/C18H18Cl2N6O2/c1-9-10(2)26-14-15(23(3)18(28)24(4)16(14)27)21-17(26)25(22-9)8-11-5-6-12(19)7-13(11)20/h5-7,10H,8H2,1-4H3/t10-/m0/s1
InChIKeyCMUUSWHELJSKAR-JTQLQIEISA-N
XLogP2.70
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-1-[(2-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509700
1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16813623
(4S)-3,4,7,9-tetramethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509690
(4R)-3,4,7,9-tetramethyl-1-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509669
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)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509680
(4S)-3,4,7,9-tetramethyl-1-(2-phenylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509708
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-chlorophenyl)methyl]-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610384
(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)-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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of (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) is (4S)-1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for (4S)-1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for (4S)-1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CC1=NN(Cc2ccc(Cl)cc2Cl)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C.
What is the InChIKey of (4S)-1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is CMUUSWHELJSKAR-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18Cl2N6O2/c1-9-10(2)26-14-15(23(3)18(28)24(4)16(14)27)21-17(26)25(22-9)8-11-5-6-12(19)7-13(11)20/h5-7,10H,8H2,1-4H3/t10-/m0/s1.
What are the key properties of (4S)-1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
(4S)-1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 421.29 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 40790319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).