4-(4-fluorophenyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide

C19H14FN5O6 — CID 136781095

IUPAC4-(4-fluorophenyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc(-c3ccc(F)cc3)nc(=O)[nH]2)c1O
InChIInChI=1S/C19H14FN5O6/c1-31-16-7-13(25(29)30)6-11(17(16)26)9-21-24-18(27)15-8-14(22-19(28)23-15)10-2-4-12(20)5-3-10/h2-9,26H,1H3,(H,24,27)(H,22,23,28)/b21-9+
InChIKeyBEYBFKFJKFNCQN-ZVBGSRNCSA-N
MW427.35 g/mol
LogP1.96
Rot. Bonds6

About 4-(4-fluorophenyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide

4-(4-fluorophenyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide (PubChem CID 136781095) has the molecular formula C19H14FN5O6 and a molecular weight of 427.35 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
PubChem CID136781095
Molecular FormulaC19H14FN5O6
Molecular Weight427.35 g/mol
Exact Mass427.09
IUPAC Name4-(4-fluorophenyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc(-c3ccc(F)cc3)nc(=O)[nH]2)c1O
InChIInChI=1S/C19H14FN5O6/c1-31-16-7-13(25(29)30)6-11(17(16)26)9-21-24-18(27)15-8-14(22-19(28)23-15)10-2-4-12(20)5-3-10/h2-9,26H,1H3,(H,24,27)(H,22,23,28)/b21-9+
InChIKeyBEYBFKFJKFNCQN-ZVBGSRNCSA-N
XLogP1.96
TPSA159.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide (CID 136781095) is 4-(4-fluorophenyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc(-c3ccc(F)cc3)nc(=O)[nH]2)c1O.
What is the InChIKey of 4-(4-fluorophenyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide?
The InChIKey is BEYBFKFJKFNCQN-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H14FN5O6/c1-31-16-7-13(25(29)30)6-11(17(16)26)9-21-24-18(27)15-8-14(22-19(28)23-15)10-2-4-12(20)5-3-10/h2-9,26H,1H3,(H,24,27)(H,22,23,28)/b21-9+.
What are the key properties of 4-(4-fluorophenyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide?
4-(4-fluorophenyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide has a molecular weight of 427.35 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 136781095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).