N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide

C21H27ClN4O5 — CID 110526380

IUPACN-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
SMILESCCOc1cc(/C=N/NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)cc(Cl)c1OCC(C)C
InChIInChI=1S/C21H27ClN4O5/c1-5-30-17-9-14(8-16(22)19(17)31-11-12(2)3)10-23-26-18(27)7-6-15-13(4)24-21(29)25-20(15)28/h8-10,12H,5-7,11H2,1-4H3,(H,26,27)(H2,24,25,28,29)/b23-10+
InChIKeyCIUZHDDKXLOJOJ-AUEPDCJTSA-N
MW450.92 g/mol
LogP2.54
Rot. Bonds10

About N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide

N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 110526380) has the molecular formula C21H27ClN4O5 and a molecular weight of 450.92 g/mol. Its IUPAC name is N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
PubChem CID110526380
Molecular FormulaC21H27ClN4O5
Molecular Weight450.92 g/mol
Exact Mass450.17
IUPAC NameN-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
SMILESCCOc1cc(/C=N/NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)cc(Cl)c1OCC(C)C
InChIInChI=1S/C21H27ClN4O5/c1-5-30-17-9-14(8-16(22)19(17)31-11-12(2)3)10-23-26-18(27)7-6-15-13(4)24-21(29)25-20(15)28/h8-10,12H,5-7,11H2,1-4H3,(H,26,27)(H2,24,25,28,29)/b23-10+
InChIKeyCIUZHDDKXLOJOJ-AUEPDCJTSA-N
XLogP2.54
TPSA125.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 52.54
H-Bond Donors ≤ 53
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-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511601
3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 110526472
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 136781156
N-[(E)-(4-chlorophenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
CID 110526446
N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
CID 110526383
N-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 110511765
N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 110526228
2-[4-[(carbamoylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetamide
CID 57361228
3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788952
N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 110511495
N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510924
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
CID 110526004

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide (CID 110526380) is N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide is CCOc1cc(/C=N/NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)cc(Cl)c1OCC(C)C.
What is the InChIKey of N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is CIUZHDDKXLOJOJ-AUEPDCJTSA-N. The full InChI is InChI=1S/C21H27ClN4O5/c1-5-30-17-9-14(8-16(22)19(17)31-11-12(2)3)10-23-26-18(27)7-6-15-13(4)24-21(29)25-20(15)28/h8-10,12H,5-7,11H2,1-4H3,(H,26,27)(H2,24,25,28,29)/b23-10+.
What are the key properties of N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide?
N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 450.92 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 110526380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).