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

C20H23N5O4 — CID 659631

IUPAC1-butyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C20H23N5O4/c1-4-5-11-24-18(27)15(17(26)22-20(24)29)12-21-16-13(2)23(3)25(19(16)28)14-9-7-6-8-10-14/h6-10,12,27H,4-5,11H2,1-3H3,(H,22,26,29)/b21-12+
InChIKeyLADDCMKXUAURHP-CIAFOILYSA-N
MW397.44 g/mol
LogP1.59
Rot. Bonds6

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

1-butyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 659631) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-butyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID659631
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name1-butyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C20H23N5O4/c1-4-5-11-24-18(27)15(17(26)22-20(24)29)12-21-16-13(2)23(3)25(19(16)28)14-9-7-6-8-10-14/h6-10,12,27H,4-5,11H2,1-3H3,(H,22,26,29)/b21-12+
InChIKeyLADDCMKXUAURHP-CIAFOILYSA-N
XLogP1.59
TPSA114.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.59
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-butyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-butyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 659631) is 1-butyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is LADDCMKXUAURHP-CIAFOILYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-4-5-11-24-18(27)15(17(26)22-20(24)29)12-21-16-13(2)23(3)25(19(16)28)14-9-7-6-8-10-14/h6-10,12,27H,4-5,11H2,1-3H3,(H,22,26,29)/b21-12+.
What are the key properties of 1-butyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-butyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 397.44 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 659631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).