1-benzyl-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione

C22H24N4O3 — CID 3368525

IUPAC1-benzyl-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCN(CC)c1ccc(/N=C/c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C22H24N4O3/c1-3-25(4-2)18-12-10-17(11-13-18)23-14-19-20(27)24-22(29)26(21(19)28)15-16-8-6-5-7-9-16/h5-14,28H,3-4,15H2,1-2H3,(H,24,27,29)/b23-14+
InChIKeyPPQUUCVASHGHTL-OEAKJJBVSA-N
MW392.46 g/mol
LogP2.89
Rot. Bonds7

About 1-benzyl-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione

1-benzyl-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3368525) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-benzyl-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3368525
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name1-benzyl-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCN(CC)c1ccc(/N=C/c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C22H24N4O3/c1-3-25(4-2)18-12-10-17(11-13-18)23-14-19-20(27)24-22(29)26(21(19)28)15-16-8-6-5-7-9-16/h5-14,28H,3-4,15H2,1-2H3,(H,24,27,29)/b23-14+
InChIKeyPPQUUCVASHGHTL-OEAKJJBVSA-N
XLogP2.89
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 3368525) is 1-benzyl-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione is CCN(CC)c1ccc(/N=C/c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-benzyl-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is PPQUUCVASHGHTL-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-3-25(4-2)18-12-10-17(11-13-18)23-14-19-20(27)24-22(29)26(21(19)28)15-16-8-6-5-7-9-16/h5-14,28H,3-4,15H2,1-2H3,(H,24,27,29)/b23-14+.
What are the key properties of 1-benzyl-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-benzyl-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 392.46 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3368525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).