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

C20H20N4O4S — CID 110525719

IUPACN-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]c(=O)n2)cc1OC(C)C
InChIInChI=1S/C20H20N4O4S/c1-12(2)28-17-9-13(6-7-16(17)27-3)11-21-24-19(25)15-10-14(22-20(26)23-15)18-5-4-8-29-18/h4-12H,1-3H3,(H,24,25)(H,22,23,26)/b21-11+
InChIKeySHHXNXUUHQMWKG-SRZZPIQSSA-N
MW412.47 g/mol
LogP3.06
Rot. Bonds7

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

N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 110525719) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID110525719
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC NameN-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]c(=O)n2)cc1OC(C)C
InChIInChI=1S/C20H20N4O4S/c1-12(2)28-17-9-13(6-7-16(17)27-3)11-21-24-19(25)15-10-14(22-20(26)23-15)18-5-4-8-29-18/h4-12H,1-3H3,(H,24,25)(H,22,23,26)/b21-11+
InChIKeySHHXNXUUHQMWKG-SRZZPIQSSA-N
XLogP3.06
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525656
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-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525702
N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525677
N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525617
2-oxo-6-thiophen-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrimidine-4-carboxamide
CID 110525744
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-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 2047569
N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
CID 110526014
5-thiophen-2-yl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1185019
2-chloro-N-[(Z)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110509304

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide (CID 110525719) is N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide is COc1ccc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]c(=O)n2)cc1OC(C)C.
What is the InChIKey of N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is SHHXNXUUHQMWKG-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-12(2)28-17-9-13(6-7-16(17)27-3)11-21-24-19(25)15-10-14(22-20(26)23-15)18-5-4-8-29-18/h4-12H,1-3H3,(H,24,25)(H,22,23,26)/b21-11+.
What are the key properties of N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 110525719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).