N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide

C21H21N5O6 — CID 135429727

IUPACN-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
SMILESCOc1ccc(CCn2c(O)c(/C=N/NC(=O)c3ccncc3)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C21H21N5O6/c1-31-16-4-3-13(11-17(16)32-2)7-10-26-20(29)15(19(28)24-21(26)30)12-23-25-18(27)14-5-8-22-9-6-14/h3-6,8-9,11-12,29H,7,10H2,1-2H3,(H,25,27)(H,24,28,30)/b23-12+
InChIKeyUZYUTIXTRHURRP-FSJBWODESA-N
MW439.43 g/mol
LogP0.66
Rot. Bonds8

About N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide (PubChem CID 135429727) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
PubChem CID135429727
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC NameN-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
SMILESCOc1ccc(CCn2c(O)c(/C=N/NC(=O)c3ccncc3)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C21H21N5O6/c1-31-16-4-3-13(11-17(16)32-2)7-10-26-20(29)15(19(28)24-21(26)30)12-23-25-18(27)14-5-8-22-9-6-14/h3-6,8-9,11-12,29H,7,10H2,1-2H3,(H,25,27)(H,24,28,30)/b23-12+
InChIKeyUZYUTIXTRHURRP-FSJBWODESA-N
XLogP0.66
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 1401889
N-[(Z)-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135956875
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135597149
N-[(Z)-[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 137289257
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione
CID 135900847
N-[(E)-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]benzamide
CID 135421017
N-[(E)-[6-hydroxy-2,4-dioxo-1-(4-propan-2-ylphenyl)pyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135451611
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 1311695
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 1322607
N-[(E)-[6-hydroxy-1-(2-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-3-carboxamide
CID 135716465
N-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]pyridine-4-carboxamide
CID 7275569
[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135821968

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide (CID 135429727) is N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide is COc1ccc(CCn2c(O)c(/C=N/NC(=O)c3ccncc3)c(=O)[nH]c2=O)cc1OC.
What is the InChIKey of N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is UZYUTIXTRHURRP-FSJBWODESA-N. The full InChI is InChI=1S/C21H21N5O6/c1-31-16-4-3-13(11-17(16)32-2)7-10-26-20(29)15(19(28)24-21(26)30)12-23-25-18(27)14-5-8-22-9-6-14/h3-6,8-9,11-12,29H,7,10H2,1-2H3,(H,25,27)(H,24,28,30)/b23-12+.
What are the key properties of N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide?
N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 439.43 g/mol, XLogP of 0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 135429727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).