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

C16H12ClN3O3 — CID 137229454

IUPAC1-(5-chloro-2-methylphenyl)-6-hydroxy-5-[(Z)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione
SMILESCc1ccc(Cl)cc1-n1c(O)c(/C=C2/C=CC=N2)c(=O)[nH]c1=O
InChIInChI=1S/C16H12ClN3O3/c1-9-4-5-10(17)7-13(9)20-15(22)12(14(21)19-16(20)23)8-11-3-2-6-18-11/h2-8,22H,1H3,(H,19,21,23)/b11-8-
InChIKeyPFXXQYPDFYZURI-FLIBITNWSA-N
MW329.74 g/mol
LogP2.17
Rot. Bonds2

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

1-(5-chloro-2-methylphenyl)-6-hydroxy-5-[(Z)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione (PubChem CID 137229454) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-6-hydroxy-5-[(Z)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-6-hydroxy-5-[(Z)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione
PubChem CID137229454
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name1-(5-chloro-2-methylphenyl)-6-hydroxy-5-[(Z)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione
SMILESCc1ccc(Cl)cc1-n1c(O)c(/C=C2/C=CC=N2)c(=O)[nH]c1=O
InChIInChI=1S/C16H12ClN3O3/c1-9-4-5-10(17)7-13(9)20-15(22)12(14(21)19-16(20)23)8-11-3-2-6-18-11/h2-8,22H,1H3,(H,19,21,23)/b11-8-
InChIKeyPFXXQYPDFYZURI-FLIBITNWSA-N
XLogP2.17
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-6-hydroxy-5-[(Z)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-6-hydroxy-5-[(Z)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione (CID 137229454) is 1-(5-chloro-2-methylphenyl)-6-hydroxy-5-[(Z)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-6-hydroxy-5-[(Z)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-6-hydroxy-5-[(Z)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione is Cc1ccc(Cl)cc1-n1c(O)c(/C=C2/C=CC=N2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-6-hydroxy-5-[(Z)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione?
The InChIKey is PFXXQYPDFYZURI-FLIBITNWSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c1-9-4-5-10(17)7-13(9)20-15(22)12(14(21)19-16(20)23)8-11-3-2-6-18-11/h2-8,22H,1H3,(H,19,21,23)/b11-8-.
What are the key properties of 1-(5-chloro-2-methylphenyl)-6-hydroxy-5-[(Z)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione?
1-(5-chloro-2-methylphenyl)-6-hydroxy-5-[(Z)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione has a molecular weight of 329.74 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-6-hydroxy-5-[(Z)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 137229454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).