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

C21H19N5O5 — CID 1388164

IUPAC5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione
SMILESCc1c(/N=C/c2c(O)n(Cc3ccco3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H19N5O5/c1-13-17(20(29)26(24(13)2)14-7-4-3-5-8-14)22-11-16-18(27)23-21(30)25(19(16)28)12-15-9-6-10-31-15/h3-11,28H,12H2,1-2H3,(H,23,27,30)/b22-11+
InChIKeySACMWJKAECQGBG-SSDVNMTOSA-N
MW421.41 g/mol
LogP1.43
Rot. Bonds5

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

5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 1388164) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID1388164
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Name5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione
SMILESCc1c(/N=C/c2c(O)n(Cc3ccco3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H19N5O5/c1-13-17(20(29)26(24(13)2)14-7-4-3-5-8-14)22-11-16-18(27)23-21(30)25(19(16)28)12-15-9-6-10-31-15/h3-11,28H,12H2,1-2H3,(H,23,27,30)/b22-11+
InChIKeySACMWJKAECQGBG-SSDVNMTOSA-N
XLogP1.43
TPSA127.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione (CID 1388164) is 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione is Cc1c(/N=C/c2c(O)n(Cc3ccco3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is SACMWJKAECQGBG-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-13-17(20(29)26(24(13)2)14-7-4-3-5-8-14)22-11-16-18(27)23-21(30)25(19(16)28)12-15-9-6-10-31-15/h3-11,28H,12H2,1-2H3,(H,23,27,30)/b22-11+.
What are the key properties of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione?
5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 421.41 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1388164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).