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

C23H31N7O2 — CID 43988646

IUPAC1-[2-(4-butylanilino)ethyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCCCc1ccc(NCCN2N=C(C)C(C)n3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIInChI=1S/C23H31N7O2/c1-6-7-8-17-9-11-18(12-10-17)24-13-14-29-22-25-20-19(30(22)16(3)15(2)26-29)21(31)28(5)23(32)27(20)4/h9-12,16,24H,6-8,13-14H2,1-5H3
InChIKeyYXJLGJXOXSPMMC-UHFFFAOYSA-N
MW437.55 g/mol
LogP2.65
Rot. Bonds7

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

1-[2-(4-butylanilino)ethyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 43988646) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-[2-(4-butylanilino)ethyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-[2-(4-butylanilino)ethyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID43988646
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name1-[2-(4-butylanilino)ethyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCCCc1ccc(NCCN2N=C(C)C(C)n3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIInChI=1S/C23H31N7O2/c1-6-7-8-17-9-11-18(12-10-17)24-13-14-29-22-25-20-19(30(22)16(3)15(2)26-29)21(31)28(5)23(32)27(20)4/h9-12,16,24H,6-8,13-14H2,1-5H3
InChIKeyYXJLGJXOXSPMMC-UHFFFAOYSA-N
XLogP2.65
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(4R)-3,4,7,9-tetramethyl-1-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509669
(4S)-3,4,7,9-tetramethyl-1-(2-phenylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509708
(4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51410215
(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-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509690
(4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476168
1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16813623
(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)-7-butyl-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476808
(4S)-1-[(2-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509700
3,4,9-trimethyl-1,7-bis[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626757
(4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441958

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylanilino)ethyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-[2-(4-butylanilino)ethyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 43988646) is 1-[2-(4-butylanilino)ethyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-[2-(4-butylanilino)ethyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-[2-(4-butylanilino)ethyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CCCCc1ccc(NCCN2N=C(C)C(C)n3c2nc2c3c(=O)n(C)c(=O)n2C)cc1.
What is the InChIKey of 1-[2-(4-butylanilino)ethyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is YXJLGJXOXSPMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-6-7-8-17-9-11-18(12-10-17)24-13-14-29-22-25-20-19(30(22)16(3)15(2)26-29)21(31)28(5)23(32)27(20)4/h9-12,16,24H,6-8,13-14H2,1-5H3.
What are the key properties of 1-[2-(4-butylanilino)ethyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-[2-(4-butylanilino)ethyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 437.55 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylanilino)ethyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 43988646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).