N-[6-methoxy-2-[(4-nitrobenzoyl)amino]pyrimidin-4-yl]-4-nitrobenzamide

C19H14N6O7 — CID 58205234

IUPACN-[6-methoxy-2-[(4-nitrobenzoyl)amino]pyrimidin-4-yl]-4-nitrobenzamide
SMILESCOc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)nc(NC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H14N6O7/c1-32-16-10-15(20-17(26)11-2-6-13(7-3-11)24(28)29)21-19(22-16)23-18(27)12-4-8-14(9-5-12)25(30)31/h2-10H,1H3,(H2,20,21,22,23,26,27)
InChIKeyHHHZNZVNBMWAAZ-UHFFFAOYSA-N
MW438.36 g/mol
LogP2.81
Rot. Bonds7

About N-[6-methoxy-2-[(4-nitrobenzoyl)amino]pyrimidin-4-yl]-4-nitrobenzamide

N-[6-methoxy-2-[(4-nitrobenzoyl)amino]pyrimidin-4-yl]-4-nitrobenzamide (PubChem CID 58205234) has the molecular formula C19H14N6O7 and a molecular weight of 438.36 g/mol. Its IUPAC name is N-[6-methoxy-2-[(4-nitrobenzoyl)amino]pyrimidin-4-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[6-methoxy-2-[(4-nitrobenzoyl)amino]pyrimidin-4-yl]-4-nitrobenzamide
PubChem CID58205234
Molecular FormulaC19H14N6O7
Molecular Weight438.36 g/mol
Exact Mass438.09
IUPAC NameN-[6-methoxy-2-[(4-nitrobenzoyl)amino]pyrimidin-4-yl]-4-nitrobenzamide
SMILESCOc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)nc(NC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H14N6O7/c1-32-16-10-15(20-17(26)11-2-6-13(7-3-11)24(28)29)21-19(22-16)23-18(27)12-4-8-14(9-5-12)25(30)31/h2-10H,1H3,(H2,20,21,22,23,26,27)
InChIKeyHHHZNZVNBMWAAZ-UHFFFAOYSA-N
XLogP2.81
TPSA179.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 N-[6-methoxy-2-[(4-nitrobenzoyl)amino]pyrimidin-4-yl]-4-nitrobenzamide?
The IUPAC name of N-[6-methoxy-2-[(4-nitrobenzoyl)amino]pyrimidin-4-yl]-4-nitrobenzamide (CID 58205234) is N-[6-methoxy-2-[(4-nitrobenzoyl)amino]pyrimidin-4-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[6-methoxy-2-[(4-nitrobenzoyl)amino]pyrimidin-4-yl]-4-nitrobenzamide?
The canonical SMILES for N-[6-methoxy-2-[(4-nitrobenzoyl)amino]pyrimidin-4-yl]-4-nitrobenzamide is COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)nc(NC(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[6-methoxy-2-[(4-nitrobenzoyl)amino]pyrimidin-4-yl]-4-nitrobenzamide?
The InChIKey is HHHZNZVNBMWAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O7/c1-32-16-10-15(20-17(26)11-2-6-13(7-3-11)24(28)29)21-19(22-16)23-18(27)12-4-8-14(9-5-12)25(30)31/h2-10H,1H3,(H2,20,21,22,23,26,27).
What are the key properties of N-[6-methoxy-2-[(4-nitrobenzoyl)amino]pyrimidin-4-yl]-4-nitrobenzamide?
N-[6-methoxy-2-[(4-nitrobenzoyl)amino]pyrimidin-4-yl]-4-nitrobenzamide has a molecular weight of 438.36 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-2-[(4-nitrobenzoyl)amino]pyrimidin-4-yl]-4-nitrobenzamide is sourced from PubChem (CID 58205234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).