N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide

C20H17N5O6 — CID 110525558

IUPACN-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=N/NC(=O)c1cc(-c2ccccc2)nc(=O)[nH]1
InChIInChI=1S/C20H17N5O6/c1-30-17-10-18(31-2)16(25(28)29)8-13(17)11-21-24-19(26)15-9-14(22-20(27)23-15)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,24,26)(H,22,23,27)/b21-11+
InChIKeyPOIUKHKWBUZORG-SRZZPIQSSA-N
MW423.39 g/mol
LogP2.13
Rot. Bonds7

About N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide

N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide (PubChem CID 110525558) has the molecular formula C20H17N5O6 and a molecular weight of 423.39 g/mol. Its IUPAC name is N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
PubChem CID110525558
Molecular FormulaC20H17N5O6
Molecular Weight423.39 g/mol
Exact Mass423.12
IUPAC NameN-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=N/NC(=O)c1cc(-c2ccccc2)nc(=O)[nH]1
InChIInChI=1S/C20H17N5O6/c1-30-17-10-18(31-2)16(25(28)29)8-13(17)11-21-24-19(26)15-9-14(22-20(27)23-15)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,24,26)(H,22,23,27)/b21-11+
InChIKeyPOIUKHKWBUZORG-SRZZPIQSSA-N
XLogP2.13
TPSA148.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 136874839
N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525482
N-[(E)-(2-fluorophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525467
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide
CID 110523579
2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526659
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525461
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 110506679
2-anilino-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
CID 126393565
4-(4-fluorophenyl)-N-[(E)-(2-methylphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
CID 110525871
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 40591844
N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525561
4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
CID 110525841

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide (CID 110525558) is N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide is COc1cc(OC)c([N+](=O)[O-])cc1/C=N/NC(=O)c1cc(-c2ccccc2)nc(=O)[nH]1.
What is the InChIKey of N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide?
The InChIKey is POIUKHKWBUZORG-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H17N5O6/c1-30-17-10-18(31-2)16(25(28)29)8-13(17)11-21-24-19(26)15-9-14(22-20(27)23-15)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,24,26)(H,22,23,27)/b21-11+.
What are the key properties of N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide?
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide has a molecular weight of 423.39 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 110525558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).