6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione

C26H40N2O2 — CID 142656419

IUPAC6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione
SMILESCCCCCCn1c(Cc2ccccc2)c(C(C)C)c(=O)n(CCCCCC)c1=O
InChIInChI=1S/C26H40N2O2/c1-5-7-9-14-18-27-23(20-22-16-12-11-13-17-22)24(21(3)4)25(29)28(26(27)30)19-15-10-8-6-2/h11-13,16-17,21H,5-10,14-15,18-20H2,1-4H3
InChIKeyWCVCXNXDZUYMLA-UHFFFAOYSA-N
MW412.62 g/mol
LogP5.88
Rot. Bonds13

About 6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione

6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 142656419) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID142656419
Molecular FormulaC26H40N2O2
Molecular Weight412.62 g/mol
Exact Mass412.31
IUPAC Name6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione
SMILESCCCCCCn1c(Cc2ccccc2)c(C(C)C)c(=O)n(CCCCCC)c1=O
InChIInChI=1S/C26H40N2O2/c1-5-7-9-14-18-27-23(20-22-16-12-11-13-17-22)24(21(3)4)25(29)28(26(27)30)19-15-10-8-6-2/h11-13,16-17,21H,5-10,14-15,18-20H2,1-4H3
InChIKeyWCVCXNXDZUYMLA-UHFFFAOYSA-N
XLogP5.88
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 55.88
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-3-hexyl-1-(methoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 142656467
5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione
CID 142656477
6-benzyl-5-ethyl-1,3-dipentylpyrimidine-2,4-dione
CID 142656479
1-hexyl-6-(naphthalen-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 142656474
6-benzyl-3-phenacyl-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 10600839
6-benzyl-5-ethyl-1-pentylpyrimidine-2,4-dione
CID 142656446
6-benzyl-1-[4-(4-fluorophenyl)butyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 52937849
2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione
CID 68582474
5,6-diethyl-1,3-dihexylpyrimidine-2,4-dione
CID 101407013
5-benzyl-4-(2-methylpropyl)-1-phenyl-3-propylimidazol-2-one
CID 53388584
2-benzyl-1-hexadecylbenzimidazole
CID 4627397
3-(dimethoxymethyl)-1-hexyl-4-methoxyquinolin-2-one
CID 5274973

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione (CID 142656419) is 6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione is CCCCCCn1c(Cc2ccccc2)c(C(C)C)c(=O)n(CCCCCC)c1=O.
What is the InChIKey of 6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is WCVCXNXDZUYMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2/c1-5-7-9-14-18-27-23(20-22-16-12-11-13-17-22)24(21(3)4)25(29)28(26(27)30)19-15-10-8-6-2/h11-13,16-17,21H,5-10,14-15,18-20H2,1-4H3.
What are the key properties of 6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione?
6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 412.62 g/mol, XLogP of 5.88, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1,3-dihexyl-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 142656419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).