1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione

C23H21N5O4 — CID 1386802

IUPAC1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCc1c(/N=C/c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H21N5O4/c1-15-19(22(31)28(26(15)2)17-11-7-4-8-12-17)24-13-18-20(29)25-23(32)27(21(18)30)14-16-9-5-3-6-10-16/h3-13,30H,14H2,1-2H3,(H,25,29,32)/b24-13+
InChIKeyODEUNWSFBFXJJC-ZMOGYAJESA-N
MW431.45 g/mol
LogP1.84
Rot. Bonds5

About 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione

1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 1386802) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID1386802
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCc1c(/N=C/c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H21N5O4/c1-15-19(22(31)28(26(15)2)17-11-7-4-8-12-17)24-13-18-20(29)25-23(32)27(21(18)30)14-16-9-5-3-6-10-16/h3-13,30H,14H2,1-2H3,(H,25,29,32)/b24-13+
InChIKeyODEUNWSFBFXJJC-ZMOGYAJESA-N
XLogP1.84
TPSA114.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 1386802) is 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is Cc1c(/N=C/c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is ODEUNWSFBFXJJC-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H21N5O4/c1-15-19(22(31)28(26(15)2)17-11-7-4-8-12-17)24-13-18-20(29)25-23(32)27(21(18)30)14-16-9-5-3-6-10-16/h3-13,30H,14H2,1-2H3,(H,25,29,32)/b24-13+.
What are the key properties of 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 431.45 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1386802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).