N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide

C19H16Cl2N4O3S — CID 110525689

IUPACN-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESCC(C)Oc1c(Cl)cc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]c(=O)n2)cc1Cl
InChIInChI=1S/C19H16Cl2N4O3S/c1-10(2)28-17-12(20)6-11(7-13(17)21)9-22-25-18(26)15-8-14(23-19(27)24-15)16-4-3-5-29-16/h3-10H,1-2H3,(H,25,26)(H,23,24,27)/b22-9+
InChIKeyQUGUXTNJYYTPLX-LSFURLLWSA-N
MW451.34 g/mol
LogP4.36
Rot. Bonds6

About N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide

N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 110525689) has the molecular formula C19H16Cl2N4O3S and a molecular weight of 451.34 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID110525689
Molecular FormulaC19H16Cl2N4O3S
Molecular Weight451.34 g/mol
Exact Mass450.03
IUPAC NameN-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESCC(C)Oc1c(Cl)cc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]c(=O)n2)cc1Cl
InChIInChI=1S/C19H16Cl2N4O3S/c1-10(2)28-17-12(20)6-11(7-13(17)21)9-22-25-18(26)15-8-14(23-19(27)24-15)16-4-3-5-29-16/h3-10H,1-2H3,(H,25,26)(H,23,24,27)/b22-9+
InChIKeyQUGUXTNJYYTPLX-LSFURLLWSA-N
XLogP4.36
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.36
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-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525702
N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525719
2-oxo-6-thiophen-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrimidine-4-carboxamide
CID 110525744
N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525617
N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525663
2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525734
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525656
N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525677
N-(4-fluorophenyl)-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110332039
N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110507236
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
CID 110526004
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
CID 110526005

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide (CID 110525689) is N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide is CC(C)Oc1c(Cl)cc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]c(=O)n2)cc1Cl.
What is the InChIKey of N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is QUGUXTNJYYTPLX-LSFURLLWSA-N. The full InChI is InChI=1S/C19H16Cl2N4O3S/c1-10(2)28-17-12(20)6-11(7-13(17)21)9-22-25-18(26)15-8-14(23-19(27)24-15)16-4-3-5-29-16/h3-10H,1-2H3,(H,25,26)(H,23,24,27)/b22-9+.
What are the key properties of N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 451.34 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 110525689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).