1,3-diethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione

C16H18N4O6 — CID 4624154

IUPAC1,3-diethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione
SMILESCCn1c(O)c(/C=N/c2ccc([N+](=O)[O-])cc2OC)c(=O)n(CC)c1=O
InChIInChI=1S/C16H18N4O6/c1-4-18-14(21)11(15(22)19(5-2)16(18)23)9-17-12-7-6-10(20(24)25)8-13(12)26-3/h6-9,21H,4-5H2,1-3H3/b17-9+
InChIKeyKWWAQTQUBILRBY-RQZCQDPDSA-N
MW362.34 g/mol
LogP1.42
Rot. Bonds6

About 1,3-diethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione

1,3-diethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione (PubChem CID 4624154) has the molecular formula C16H18N4O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is 1,3-diethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-diethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione
PubChem CID4624154
Molecular FormulaC16H18N4O6
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name1,3-diethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione
SMILESCCn1c(O)c(/C=N/c2ccc([N+](=O)[O-])cc2OC)c(=O)n(CC)c1=O
InChIInChI=1S/C16H18N4O6/c1-4-18-14(21)11(15(22)19(5-2)16(18)23)9-17-12-7-6-10(20(24)25)8-13(12)26-3/h6-9,21H,4-5H2,1-3H3/b17-9+
InChIKeyKWWAQTQUBILRBY-RQZCQDPDSA-N
XLogP1.42
TPSA128.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668889
1-ethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)diazenyl]-4-methylpyridin-2-one
CID 137208165
2,4-dibromo-6-[(2-methoxy-4-nitrophenyl)iminomethyl]phenol
CID 4305611
3-[(2-methoxy-4-nitrophenyl)iminomethyl]-1H-indol-2-ol
CID 5060153
3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135401765
N-(2-methoxy-4-nitrophenyl)-1-pyridin-4-ylmethanimine
CID 3058440
2-[(2,4-dimethoxyphenyl)iminomethyl]-4-nitrophenol
CID 135595595
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 135668577
ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate
CID 91158228
2-[(2-hydroxy-5-nitrophenyl)iminomethyl]-3,5-dimethoxyphenol
CID 135963051
6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 135668895
1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one
CID 21217745

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-diethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione (CID 4624154) is 1,3-diethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-diethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-diethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione is CCn1c(O)c(/C=N/c2ccc([N+](=O)[O-])cc2OC)c(=O)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione?
The InChIKey is KWWAQTQUBILRBY-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H18N4O6/c1-4-18-14(21)11(15(22)19(5-2)16(18)23)9-17-12-7-6-10(20(24)25)8-13(12)26-3/h6-9,21H,4-5H2,1-3H3/b17-9+.
What are the key properties of 1,3-diethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione?
1,3-diethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione has a molecular weight of 362.34 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 4624154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).