1,3-dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine

C22H41N5O2 — CID 162053274

IUPAC1,3-dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine
SMILESCC(C)C1CCCCN1C.CC(C)CCCN1C=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H22N4O2.C9H19N/c1-9(2)6-5-7-17-8-14-11-10(17)12(18)16(4)13(19)15(11)3;1-8(2)9-6-4-5-7-10(9)3/h8-11H,5-7H2,1-4H3;8-9H,4-7H2,1-3H3
InChIKeyYYVGQTIIFOVNQZ-UHFFFAOYSA-N
MW407.60 g/mol
LogP3.11
Rot. Bonds5

About 1,3-dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine

1,3-dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine (PubChem CID 162053274) has the molecular formula C22H41N5O2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 1,3-dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine.

Molecular Properties

Compound Name1,3-dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine
PubChem CID162053274
Molecular FormulaC22H41N5O2
Molecular Weight407.60 g/mol
Exact Mass407.33
IUPAC Name1,3-dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine
SMILESCC(C)C1CCCCN1C.CC(C)CCCN1C=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H22N4O2.C9H19N/c1-9(2)6-5-7-17-8-14-11-10(17)12(18)16(4)13(19)15(11)3;1-8(2)9-6-4-5-7-10(9)3/h8-11H,5-7H2,1-4H3;8-9H,4-7H2,1-3H3
InChIKeyYYVGQTIIFOVNQZ-UHFFFAOYSA-N
XLogP3.11
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3-dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine with MolForge

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Related Compounds

1,3-Dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione
CID 20593838
1,3-Dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione
CID 91531086
1-Hexyl-3,7-dimethyl-1,3,4,5,7-pentahydropurine-2,6-dione
CID 3540737
8-Cyclohexyl-7-ethyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9922110
3-[(5S)-5-(dimethylamino)hexyl]-1,9-dimethyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 9969069
(4S,5S)-1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 28167203
(4S,5R)-1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 28167204
(4R,5S)-1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 28167205
(4R,5R)-1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 28167206
7-Dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 45053494
9-butyl-1,3-dipropyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 60167500
9-Cyclohexyl-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73279159

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine?
The IUPAC name of 1,3-dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine (CID 162053274) is 1,3-dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine.
What is the SMILES notation for 1,3-dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine?
The canonical SMILES for 1,3-dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine is CC(C)C1CCCCN1C.CC(C)CCCN1C=NC2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine?
The InChIKey is YYVGQTIIFOVNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2.C9H19N/c1-9(2)6-5-7-17-8-14-11-10(17)12(18)16(4)13(19)15(11)3;1-8(2)9-6-4-5-7-10(9)3/h8-11H,5-7H2,1-4H3;8-9H,4-7H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine?
1,3-dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine has a molecular weight of 407.60 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine is sourced from PubChem (CID 162053274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).