6-hydroxy-1,3-dimethyl-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione

C17H16N4O4 — CID 135515720

IUPAC6-hydroxy-1,3-dimethyl-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H16N4O4/c1-10-12(16(24)21(18-10)11-7-5-4-6-8-11)9-13-14(22)19(2)17(25)20(3)15(13)23/h4-9,22H,1-3H3/b12-9+
InChIKeyHFCPCRGPZRMACR-FMIVXFBMSA-N
MW340.34 g/mol
LogP0.60
Rot. Bonds2

About 6-hydroxy-1,3-dimethyl-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione

6-hydroxy-1,3-dimethyl-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione (PubChem CID 135515720) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 6-hydroxy-1,3-dimethyl-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1,3-dimethyl-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione
PubChem CID135515720
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name6-hydroxy-1,3-dimethyl-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H16N4O4/c1-10-12(16(24)21(18-10)11-7-5-4-6-8-11)9-13-14(22)19(2)17(25)20(3)15(13)23/h4-9,22H,1-3H3/b12-9+
InChIKeyHFCPCRGPZRMACR-FMIVXFBMSA-N
XLogP0.60
TPSA96.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,3-dimethyl-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-1,3-dimethyl-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione (CID 135515720) is 6-hydroxy-1,3-dimethyl-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-1,3-dimethyl-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-1,3-dimethyl-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione is CC1=NN(c2ccccc2)C(=O)/C1=C/c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-hydroxy-1,3-dimethyl-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione?
The InChIKey is HFCPCRGPZRMACR-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-10-12(16(24)21(18-10)11-7-5-4-6-8-11)9-13-14(22)19(2)17(25)20(3)15(13)23/h4-9,22H,1-3H3/b12-9+.
What are the key properties of 6-hydroxy-1,3-dimethyl-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione?
6-hydroxy-1,3-dimethyl-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione has a molecular weight of 340.34 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,3-dimethyl-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 135515720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).