5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

C17H22N4O3 — CID 135447891

IUPAC5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCCCc1c(C)nc(NN=Cc2cccc(OC)c2O)[nH]c1=O
InChIInChI=1S/C17H22N4O3/c1-4-5-8-13-11(2)19-17(20-16(13)23)21-18-10-12-7-6-9-14(24-3)15(12)22/h6-7,9-10,22H,4-5,8H2,1-3H3,(H2,19,20,21,23)
InChIKeyUAHZKQVYYHTZAP-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.58
Rot. Bonds7

About 5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135447891) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135447891
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCCCc1c(C)nc(NN=Cc2cccc(OC)c2O)[nH]c1=O
InChIInChI=1S/C17H22N4O3/c1-4-5-8-13-11(2)19-17(20-16(13)23)21-18-10-12-7-6-9-14(24-3)15(12)22/h6-7,9-10,22H,4-5,8H2,1-3H3,(H2,19,20,21,23)
InChIKeyUAHZKQVYYHTZAP-UHFFFAOYSA-N
XLogP2.58
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788559
5-(2-hydroxyethyl)-4-methyl-2-[(2Z)-2-[(2-methylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136788693
5-(2-hydroxyethyl)-2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136788533
5-(2-hydroxyethyl)-4-methyl-2-[(2Z)-2-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136788572
2-[(2Z)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788698
2-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787784
2-[(2Z)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788555
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]hexanamide
CID 135458849
5-butyl-4-methyl-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135886831
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]nonanamide
CID 135533696
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]decanamide
CID 4127873
2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788717

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 135447891) is 5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is CCCCc1c(C)nc(NN=Cc2cccc(OC)c2O)[nH]c1=O.
What is the InChIKey of 5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is UAHZKQVYYHTZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-4-5-8-13-11(2)19-17(20-16(13)23)21-18-10-12-7-6-9-14(24-3)15(12)22/h6-7,9-10,22H,4-5,8H2,1-3H3,(H2,19,20,21,23).
What are the key properties of 5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 330.39 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135447891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).