1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

C25H39N5O2 — CID 78348491

IUPAC1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCCCCCCN1C(=O)C2C(NC3N(c4ccc(C)cc4)CCCN23)N(C)C1=O
InChIInChI=1S/C25H39N5O2/c1-4-5-6-7-8-9-10-16-30-23(31)21-22(27(3)25(30)32)26-24-28(17-11-18-29(21)24)20-14-12-19(2)13-15-20/h12-15,21-22,24,26H,4-11,16-18H2,1-3H3
InChIKeyKEDJXEMOUJZISB-UHFFFAOYSA-N
MW441.62 g/mol
LogP3.73
Rot. Bonds9

About 1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 78348491) has the molecular formula C25H39N5O2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID78348491
Molecular FormulaC25H39N5O2
Molecular Weight441.62 g/mol
Exact Mass441.31
IUPAC Name1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCCCCCCN1C(=O)C2C(NC3N(c4ccc(C)cc4)CCCN23)N(C)C1=O
InChIInChI=1S/C25H39N5O2/c1-4-5-6-7-8-9-10-16-30-23(31)21-22(27(3)25(30)32)26-24-28(17-11-18-29(21)24)20-14-12-19(2)13-15-20/h12-15,21-22,24,26H,4-11,16-18H2,1-3H3
InChIKeyKEDJXEMOUJZISB-UHFFFAOYSA-N
XLogP3.73
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 78348491) is 1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is CCCCCCCCCN1C(=O)C2C(NC3N(c4ccc(C)cc4)CCCN23)N(C)C1=O.
What is the InChIKey of 1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is KEDJXEMOUJZISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O2/c1-4-5-6-7-8-9-10-16-30-23(31)21-22(27(3)25(30)32)26-24-28(17-11-18-29(21)24)20-14-12-19(2)13-15-20/h12-15,21-22,24,26H,4-11,16-18H2,1-3H3.
What are the key properties of 1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 441.62 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 78348491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).