N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide

C18H21ClN4O4 — CID 110526005

IUPACN-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCCCOc1c(Cl)cc(/C=N/NC(=O)c2cc(C)[nH]c(=O)n2)cc1OCC
InChIInChI=1S/C18H21ClN4O4/c1-4-6-27-16-13(19)8-12(9-15(16)26-5-2)10-20-23-17(24)14-7-11(3)21-18(25)22-14/h7-10H,4-6H2,1-3H3,(H,23,24)(H,21,22,25)/b20-10+
InChIKeyYBNRGXNAGPQEGL-KEBDBYFISA-N
MW392.84 g/mol
LogP2.68
Rot. Bonds8

About N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide

N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 110526005) has the molecular formula C18H21ClN4O4 and a molecular weight of 392.84 g/mol. Its IUPAC name is N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
PubChem CID110526005
Molecular FormulaC18H21ClN4O4
Molecular Weight392.84 g/mol
Exact Mass392.13
IUPAC NameN-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCCCOc1c(Cl)cc(/C=N/NC(=O)c2cc(C)[nH]c(=O)n2)cc1OCC
InChIInChI=1S/C18H21ClN4O4/c1-4-6-27-16-13(19)8-12(9-15(16)26-5-2)10-20-23-17(24)14-7-11(3)21-18(25)22-14/h7-10H,4-6H2,1-3H3,(H,23,24)(H,21,22,25)/b20-10+
InChIKeyYBNRGXNAGPQEGL-KEBDBYFISA-N
XLogP2.68
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
CID 110526004
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525702
2-[(2Z)-2-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136787034
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-fluorobenzamide
CID 9235761
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 110505995
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-phenylacetamide
CID 110515314
2-[(2Z)-2-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4-ethyl-1H-pyrimidin-6-one
CID 136787634
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341638
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 110509413
N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
CID 110525992
1-[2-[(2Z)-2-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 110532732
N-[(Z)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-chlorobenzamide
CID 110509267

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide (CID 110526005) is N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide is CCCOc1c(Cl)cc(/C=N/NC(=O)c2cc(C)[nH]c(=O)n2)cc1OCC.
What is the InChIKey of N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is YBNRGXNAGPQEGL-KEBDBYFISA-N. The full InChI is InChI=1S/C18H21ClN4O4/c1-4-6-27-16-13(19)8-12(9-15(16)26-5-2)10-20-23-17(24)14-7-11(3)21-18(25)22-14/h7-10H,4-6H2,1-3H3,(H,23,24)(H,21,22,25)/b20-10+.
What are the key properties of N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide?
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 392.84 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 110526005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).