6-hydroxy-1-(4-methylphenyl)-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione

C16H13N3O3 — CID 135469953

IUPAC6-hydroxy-1-(4-methylphenyl)-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(O)c(/C=C3\C=CC=N3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H13N3O3/c1-10-4-6-12(7-5-10)19-15(21)13(14(20)18-16(19)22)9-11-3-2-8-17-11/h2-9,21H,1H3,(H,18,20,22)/b11-9+
InChIKeyBVLBWZASOFOTSK-PKNBQFBNSA-N
MW295.30 g/mol
LogP1.52
Rot. Bonds2

About 6-hydroxy-1-(4-methylphenyl)-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione

6-hydroxy-1-(4-methylphenyl)-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione (PubChem CID 135469953) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 6-hydroxy-1-(4-methylphenyl)-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1-(4-methylphenyl)-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione
PubChem CID135469953
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name6-hydroxy-1-(4-methylphenyl)-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(O)c(/C=C3\C=CC=N3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H13N3O3/c1-10-4-6-12(7-5-10)19-15(21)13(14(20)18-16(19)22)9-11-3-2-8-17-11/h2-9,21H,1H3,(H,18,20,22)/b11-9+
InChIKeyBVLBWZASOFOTSK-PKNBQFBNSA-N
XLogP1.52
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(4-methylphenyl)-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-1-(4-methylphenyl)-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione (CID 135469953) is 6-hydroxy-1-(4-methylphenyl)-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-1-(4-methylphenyl)-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-1-(4-methylphenyl)-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione is Cc1ccc(-n2c(O)c(/C=C3\C=CC=N3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 6-hydroxy-1-(4-methylphenyl)-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione?
The InChIKey is BVLBWZASOFOTSK-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-10-4-6-12(7-5-10)19-15(21)13(14(20)18-16(19)22)9-11-3-2-8-17-11/h2-9,21H,1H3,(H,18,20,22)/b11-9+.
What are the key properties of 6-hydroxy-1-(4-methylphenyl)-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione?
6-hydroxy-1-(4-methylphenyl)-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione has a molecular weight of 295.30 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(4-methylphenyl)-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 135469953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).