5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione

C30H40N2O2 — CID 142656477

IUPAC5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione
SMILESCCCCCCn1c(Cc2ccccc2)c(Cc2ccccc2)c(=O)n(CCCCCC)c1=O
InChIInChI=1S/C30H40N2O2/c1-3-5-7-15-21-31-28(24-26-19-13-10-14-20-26)27(23-25-17-11-9-12-18-25)29(33)32(30(31)34)22-16-8-6-4-2/h9-14,17-20H,3-8,15-16,21-24H2,1-2H3
InChIKeyAJDAIRCUURRWFW-UHFFFAOYSA-N
MW460.66 g/mol
LogP6.35
Rot. Bonds14

About 5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione

5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione (PubChem CID 142656477) has the molecular formula C30H40N2O2 and a molecular weight of 460.66 g/mol. Its IUPAC name is 5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione
PubChem CID142656477
Molecular FormulaC30H40N2O2
Molecular Weight460.66 g/mol
Exact Mass460.31
IUPAC Name5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione
SMILESCCCCCCn1c(Cc2ccccc2)c(Cc2ccccc2)c(=O)n(CCCCCC)c1=O
InChIInChI=1S/C30H40N2O2/c1-3-5-7-15-21-31-28(24-26-19-13-10-14-20-26)27(23-25-17-11-9-12-18-25)29(33)32(30(31)34)22-16-8-6-4-2/h9-14,17-20H,3-8,15-16,21-24H2,1-2H3
InChIKeyAJDAIRCUURRWFW-UHFFFAOYSA-N
XLogP6.35
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-benzyl-5-ethyl-1,3-dipentylpyrimidine-2,4-dione
CID 142656479
6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione
CID 142656419
6-benzyl-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 142656467
6-benzyl-5-ethyl-1-pentylpyrimidine-2,4-dione
CID 142656446
5,6-diethyl-1,3-dihexylpyrimidine-2,4-dione
CID 101407013
2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione
CID 68582474
5-benzyl-1-heptyltriazole-4-carbonitrile
CID 82208067
2-benzyl-1-hexadecylbenzimidazole
CID 4627397
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693
sodium;1-heptyl-3,4,5-triphenylimidazol-2-one;hydride
CID 173291482
2-benzyl-3-butylquinazolin-4-one
CID 12563436
1-decyl-3-methylbenzimidazol-2-one
CID 116621203

Frequently Asked Questions

What is the IUPAC name of 5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione?
The IUPAC name of 5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione (CID 142656477) is 5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione.
What is the SMILES notation for 5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione?
The canonical SMILES for 5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione is CCCCCCn1c(Cc2ccccc2)c(Cc2ccccc2)c(=O)n(CCCCCC)c1=O.
What is the InChIKey of 5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione?
The InChIKey is AJDAIRCUURRWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O2/c1-3-5-7-15-21-31-28(24-26-19-13-10-14-20-26)27(23-25-17-11-9-12-18-25)29(33)32(30(31)34)22-16-8-6-4-2/h9-14,17-20H,3-8,15-16,21-24H2,1-2H3.
What are the key properties of 5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione?
5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione has a molecular weight of 460.66 g/mol, XLogP of 6.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione is sourced from PubChem (CID 142656477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).