4-[(Z)-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid

C15H16N4O3 — CID 135708304

IUPAC4-[(Z)-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid
SMILESCCCc1cc(=O)[nH]c(N/N=C\c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C15H16N4O3/c1-2-3-12-8-13(20)18-15(17-12)19-16-9-10-4-6-11(7-5-10)14(21)22/h4-9H,2-3H2,1H3,(H,21,22)(H2,17,18,19,20)/b16-9-
InChIKeyQRJRHHJPRGGCRS-SXGWCWSVSA-N
MW300.32 g/mol
LogP1.87
Rot. Bonds6

About 4-[(Z)-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid

4-[(Z)-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid (PubChem CID 135708304) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-[(Z)-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid
PubChem CID135708304
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name4-[(Z)-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid
SMILESCCCc1cc(=O)[nH]c(N/N=C\c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C15H16N4O3/c1-2-3-12-8-13(20)18-15(17-12)19-16-9-10-4-6-11(7-5-10)14(21)22/h4-9H,2-3H2,1H3,(H,21,22)(H2,17,18,19,20)/b16-9-
InChIKeyQRJRHHJPRGGCRS-SXGWCWSVSA-N
XLogP1.87
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-benzylidenehydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 135893842
2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136732970
2-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136732880
2-[2-(furan-2-ylmethylidene)hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 135543988
2-[(2E)-2-[(3-ethoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136733647
2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 135598816
2-[(2E)-2-[(4-butoxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136733214
2-[(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136733347
2-[(2Z)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 135611342
2-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136733379
2-[(2E)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136732974
N-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]acetamide
CID 135509500

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid (CID 135708304) is 4-[(Z)-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid is CCCc1cc(=O)[nH]c(N/N=C\c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(Z)-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid?
The InChIKey is QRJRHHJPRGGCRS-SXGWCWSVSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-2-3-12-8-13(20)18-15(17-12)19-16-9-10-4-6-11(7-5-10)14(21)22/h4-9H,2-3H2,1H3,(H,21,22)(H2,17,18,19,20)/b16-9-.
What are the key properties of 4-[(Z)-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid?
4-[(Z)-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid has a molecular weight of 300.32 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 135708304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).