N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide

C18H21BrN4O4 — CID 110526383

IUPACN-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N/N=C/c1ccc(OC(C)C)c(Br)c1
InChIInChI=1S/C18H21BrN4O4/c1-10(2)27-15-6-4-12(8-14(15)19)9-20-23-16(24)7-5-13-11(3)21-18(26)22-17(13)25/h4,6,8-10H,5,7H2,1-3H3,(H,23,24)(H2,21,22,25,26)/b20-9+
InChIKeyAJSNPYMEQAFXRO-AWQFTUOYSA-N
MW437.29 g/mol
LogP2.00
Rot. Bonds7

About N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide

N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 110526383) has the molecular formula C18H21BrN4O4 and a molecular weight of 437.29 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
PubChem CID110526383
Molecular FormulaC18H21BrN4O4
Molecular Weight437.29 g/mol
Exact Mass436.07
IUPAC NameN-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N/N=C/c1ccc(OC(C)C)c(Br)c1
InChIInChI=1S/C18H21BrN4O4/c1-10(2)27-15-6-4-12(8-14(15)19)9-20-23-16(24)7-5-13-11(3)21-18(26)22-17(13)25/h4,6,8-10H,5,7H2,1-3H3,(H,23,24)(H2,21,22,25,26)/b20-9+
InChIKeyAJSNPYMEQAFXRO-AWQFTUOYSA-N
XLogP2.00
TPSA116.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 52.00
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'}

Analyze N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(4-chlorophenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
CID 110526446
3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 110526472
3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 110526401
N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
CID 110526380
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 6864719
N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
CID 110526014
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511536
N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 110526228
[4-[(Z)-[[2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 110526232
methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate
CID 1405159
N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-chlorobenzamide
CID 110509270
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 5392869

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide (CID 110526383) is N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide is Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N/N=C/c1ccc(OC(C)C)c(Br)c1.
What is the InChIKey of N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is AJSNPYMEQAFXRO-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H21BrN4O4/c1-10(2)27-15-6-4-12(8-14(15)19)9-20-23-16(24)7-5-13-11(3)21-18(26)22-17(13)25/h4,6,8-10H,5,7H2,1-3H3,(H,23,24)(H2,21,22,25,26)/b20-9+.
What are the key properties of N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide?
N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 437.29 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 110526383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).