7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione

C23H42N6O2 — CID 45053494

IUPAC7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCCCCCCN1C(N2CCN(C)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C23H42N6O2/c1-4-5-6-7-8-9-10-11-12-13-14-29-19-20(27(3)23(31)25-21(19)30)24-22(29)28-17-15-26(2)16-18-28/h19-20H,4-18H2,1-3H3,(H,25,30,31)
InChIKeyCCXJMSKDYINBOJ-UHFFFAOYSA-N
MW434.63 g/mol
LogP2.70
Rot. Bonds11

About 7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione

7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione (PubChem CID 45053494) has the molecular formula C23H42N6O2 and a molecular weight of 434.63 g/mol. Its IUPAC name is 7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
PubChem CID45053494
Molecular FormulaC23H42N6O2
Molecular Weight434.63 g/mol
Exact Mass434.34
IUPAC Name7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCCCCCCN1C(N2CCN(C)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C23H42N6O2/c1-4-5-6-7-8-9-10-11-12-13-14-29-19-20(27(3)23(31)25-21(19)30)24-22(29)28-17-15-26(2)16-18-28/h19-20H,4-18H2,1-3H3,(H,25,30,31)
InChIKeyCCXJMSKDYINBOJ-UHFFFAOYSA-N
XLogP2.70
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-7-octyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78303083
8-(4-ethylpiperazin-1-yl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78379500
3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78302977
7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 78303401
3-methyl-8-morpholin-4-yl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302969
2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
CID 73282258
8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 73329024
7-butyl-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327360
8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 73329021
3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212822
8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715
8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334732

Frequently Asked Questions

What is the IUPAC name of 7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione (CID 45053494) is 7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione is CCCCCCCCCCCCN1C(N2CCN(C)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The InChIKey is CCXJMSKDYINBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N6O2/c1-4-5-6-7-8-9-10-11-12-13-14-29-19-20(27(3)23(31)25-21(19)30)24-22(29)28-17-15-26(2)16-18-28/h19-20H,4-18H2,1-3H3,(H,25,30,31).
What are the key properties of 7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione has a molecular weight of 434.63 g/mol, XLogP of 2.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 45053494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).