N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide

C20H20N4O3S — CID 110525663

IUPACN-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESCC(C)COc1ccccc1/C=N/NC(=O)c1cc(-c2cccs2)[nH]c(=O)n1
InChIInChI=1S/C20H20N4O3S/c1-13(2)12-27-17-7-4-3-6-14(17)11-21-24-19(25)16-10-15(22-20(26)23-16)18-8-5-9-28-18/h3-11,13H,12H2,1-2H3,(H,24,25)(H,22,23,26)/b21-11+
InChIKeyZQARWPHLDXPTCZ-SRZZPIQSSA-N
MW396.47 g/mol
LogP3.30
Rot. Bonds7

About N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide

N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 110525663) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID110525663
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESCC(C)COc1ccccc1/C=N/NC(=O)c1cc(-c2cccs2)[nH]c(=O)n1
InChIInChI=1S/C20H20N4O3S/c1-13(2)12-27-17-7-4-3-6-14(17)11-21-24-19(25)16-10-15(22-20(26)23-16)18-8-5-9-28-18/h3-11,13H,12H2,1-2H3,(H,24,25)(H,22,23,26)/b21-11+
InChIKeyZQARWPHLDXPTCZ-SRZZPIQSSA-N
XLogP3.30
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.30
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

2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525734
6-methyl-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-1H-pyrimidine-4-carboxamide
CID 110525976
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)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525656
N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525719
N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525689
N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525677
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525702
N-(naphthalen-1-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 696745
N-[(Z)-naphthalen-1-ylmethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 5395131
N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]pyridine-3-carboxamide
CID 110510127

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide (CID 110525663) is N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide is CC(C)COc1ccccc1/C=N/NC(=O)c1cc(-c2cccs2)[nH]c(=O)n1.
What is the InChIKey of N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is ZQARWPHLDXPTCZ-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13(2)12-27-17-7-4-3-6-14(17)11-21-24-19(25)16-10-15(22-20(26)23-16)18-8-5-9-28-18/h3-11,13H,12H2,1-2H3,(H,24,25)(H,22,23,26)/b21-11+.
What are the key properties of N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 110525663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).