4-[(5-nitro-6-phenylmethoxypyrimidin-4-yl)amino]benzamide

C18H15N5O4 — CID 121390701

IUPAC4-[(5-nitro-6-phenylmethoxypyrimidin-4-yl)amino]benzamide
SMILESNC(=O)c1ccc(Nc2ncnc(OCc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H15N5O4/c19-16(24)13-6-8-14(9-7-13)22-17-15(23(25)26)18(21-11-20-17)27-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,19,24)(H,20,21,22)
InChIKeyZVSJRRKAZYGSBR-UHFFFAOYSA-N
MW365.35 g/mol
LogP2.81
Rot. Bonds7

About 4-[(5-nitro-6-phenylmethoxypyrimidin-4-yl)amino]benzamide

4-[(5-nitro-6-phenylmethoxypyrimidin-4-yl)amino]benzamide (PubChem CID 121390701) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is 4-[(5-nitro-6-phenylmethoxypyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-[(5-nitro-6-phenylmethoxypyrimidin-4-yl)amino]benzamide
PubChem CID121390701
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC Name4-[(5-nitro-6-phenylmethoxypyrimidin-4-yl)amino]benzamide
SMILESNC(=O)c1ccc(Nc2ncnc(OCc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H15N5O4/c19-16(24)13-6-8-14(9-7-13)22-17-15(23(25)26)18(21-11-20-17)27-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,19,24)(H,20,21,22)
InChIKeyZVSJRRKAZYGSBR-UHFFFAOYSA-N
XLogP2.81
TPSA133.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine
CID 80844165
2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 22533847
N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 22537242
2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533806
4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid
CID 22534779
2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate
CID 22533848
1-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23488349
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
CID 22531806
1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 23486184
ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22537455

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitro-6-phenylmethoxypyrimidin-4-yl)amino]benzamide?
The IUPAC name of 4-[(5-nitro-6-phenylmethoxypyrimidin-4-yl)amino]benzamide (CID 121390701) is 4-[(5-nitro-6-phenylmethoxypyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for 4-[(5-nitro-6-phenylmethoxypyrimidin-4-yl)amino]benzamide?
The canonical SMILES for 4-[(5-nitro-6-phenylmethoxypyrimidin-4-yl)amino]benzamide is NC(=O)c1ccc(Nc2ncnc(OCc3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(5-nitro-6-phenylmethoxypyrimidin-4-yl)amino]benzamide?
The InChIKey is ZVSJRRKAZYGSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4/c19-16(24)13-6-8-14(9-7-13)22-17-15(23(25)26)18(21-11-20-17)27-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,19,24)(H,20,21,22).
What are the key properties of 4-[(5-nitro-6-phenylmethoxypyrimidin-4-yl)amino]benzamide?
4-[(5-nitro-6-phenylmethoxypyrimidin-4-yl)amino]benzamide has a molecular weight of 365.35 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitro-6-phenylmethoxypyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 121390701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).