4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide

C18H13ClN4O3 — CID 122261964

IUPAC4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide
SMILESO=C(NCc1cc(-c2ccccc2)ncn1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13ClN4O3/c19-15-7-6-13(8-17(15)23(25)26)18(24)20-10-14-9-16(22-11-21-14)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,24)
InChIKeyREOBUZATQYTCPX-UHFFFAOYSA-N
MW368.78 g/mol
LogP3.64
Rot. Bonds5

About 4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide

4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide (PubChem CID 122261964) has the molecular formula C18H13ClN4O3 and a molecular weight of 368.78 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide
PubChem CID122261964
Molecular FormulaC18H13ClN4O3
Molecular Weight368.78 g/mol
Exact Mass368.07
IUPAC Name4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide
SMILESO=C(NCc1cc(-c2ccccc2)ncn1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13ClN4O3/c19-15-7-6-13(8-17(15)23(25)26)18(24)20-10-14-9-16(22-11-21-14)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,24)
InChIKeyREOBUZATQYTCPX-UHFFFAOYSA-N
XLogP3.64
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-chloro-5-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide
CID 122261794
3,5-dichloro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide
CID 122261935
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide
CID 122262752
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-methyl-3-nitrobenzamide
CID 122262254
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-4-nitrobenzamide
CID 122262490
N-[(6-phenylpyrimidin-4-yl)methyl]pyridine-2-carboxamide
CID 122261812
6-ethoxy-N-[(6-phenylpyrimidin-4-yl)methyl]pyridine-3-carboxamide
CID 122262059
3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid
CID 108745366
4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329136
2-benzoyl-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide
CID 122261778
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide
CID 122262274
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide?
The IUPAC name of 4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide (CID 122261964) is 4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide is O=C(NCc1cc(-c2ccccc2)ncn1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide?
The InChIKey is REOBUZATQYTCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O3/c19-15-7-6-13(8-17(15)23(25)26)18(24)20-10-14-9-16(22-11-21-14)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,24).
What are the key properties of 4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide?
4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide has a molecular weight of 368.78 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide is sourced from PubChem (CID 122261964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).