2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one

C13H13ClN4O2 — CID 136787815

IUPAC2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(N/N=C\c2ccc(O)c(Cl)c2)[nH]c(=O)c1C
InChIInChI=1S/C13H13ClN4O2/c1-7-8(2)16-13(17-12(7)20)18-15-6-9-3-4-11(19)10(14)5-9/h3-6,19H,1-2H3,(H2,16,17,18,20)/b15-6-
InChIKeyGGKHKXHQUCVEMZ-UUASQNMZSA-N
MW292.73 g/mol
LogP2.19
Rot. Bonds3

About 2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one

2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 136787815) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID136787815
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(N/N=C\c2ccc(O)c(Cl)c2)[nH]c(=O)c1C
InChIInChI=1S/C13H13ClN4O2/c1-7-8(2)16-13(17-12(7)20)18-15-6-9-3-4-11(19)10(14)5-9/h3-6,19H,1-2H3,(H2,16,17,18,20)/b15-6-
InChIKeyGGKHKXHQUCVEMZ-UUASQNMZSA-N
XLogP2.19
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787887
2-[(2Z)-2-[(3-chloro-4-ethoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787866
2-[(2Z)-2-[(3,5-dichloro-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787886
3-[(2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789199
2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136788184
2-[(2Z)-2-[(3-bromo-4-propoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787860
2-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 140896075
4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787941
2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787874
2-[(2Z)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787903
2-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787917
6-tert-butyl-3-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788843

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one (CID 136787815) is 2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(N/N=C\c2ccc(O)c(Cl)c2)[nH]c(=O)c1C.
What is the InChIKey of 2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is GGKHKXHQUCVEMZ-UUASQNMZSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-7-8(2)16-13(17-12(7)20)18-15-6-9-3-4-11(19)10(14)5-9/h3-6,19H,1-2H3,(H2,16,17,18,20)/b15-6-.
What are the key properties of 2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 292.73 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136787815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).