2-chloro-N-[(Z)-N-(3-chloro-4-fluorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-5-nitrobenzamide

C20H15Cl2FN6O3 — CID 135632123

IUPAC2-chloro-N-[(Z)-N-(3-chloro-4-fluorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-5-nitrobenzamide
SMILESCc1cc(C)nc(/N=C(\NC(=O)c2cc([N+](=O)[O-])ccc2Cl)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C20H15Cl2FN6O3/c1-10-7-11(2)25-19(24-10)28-20(26-12-3-6-17(23)16(22)8-12)27-18(30)14-9-13(29(31)32)4-5-15(14)21/h3-9H,1-2H3,(H2,24,25,26,27,28,30)
InChIKeyXVYFUFAIYPYMCY-UHFFFAOYSA-N
MW477.28 g/mol
LogP4.98
Rot. Bonds4

About 2-chloro-N-[(Z)-N-(3-chloro-4-fluorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-5-nitrobenzamide

2-chloro-N-[(Z)-N-(3-chloro-4-fluorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-5-nitrobenzamide (PubChem CID 135632123) has the molecular formula C20H15Cl2FN6O3 and a molecular weight of 477.28 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-N-(3-chloro-4-fluorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-N-(3-chloro-4-fluorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-5-nitrobenzamide
PubChem CID135632123
Molecular FormulaC20H15Cl2FN6O3
Molecular Weight477.28 g/mol
Exact Mass476.06
IUPAC Name2-chloro-N-[(Z)-N-(3-chloro-4-fluorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-5-nitrobenzamide
SMILESCc1cc(C)nc(/N=C(\NC(=O)c2cc([N+](=O)[O-])ccc2Cl)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C20H15Cl2FN6O3/c1-10-7-11(2)25-19(24-10)28-20(26-12-3-6-17(23)16(22)8-12)27-18(30)14-9-13(29(31)32)4-5-15(14)21/h3-9H,1-2H3,(H2,24,25,26,27,28,30)
InChIKeyXVYFUFAIYPYMCY-UHFFFAOYSA-N
XLogP4.98
TPSA122.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.28
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
CID 135516412
N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide
CID 2852992
N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9208214
2-chloro-N-(2-methyl-4-pyridinyl)-5-nitrobenzamide
CID 78955439
1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethylphenyl)carbamimidoyl]urea
CID 135500429
N-(4-bromo-3-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 103824688
N-(4-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 43377429
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 22780956
2-chloro-N-(6-fluoro-3-pyridinyl)-5-nitrobenzamide
CID 103793429
1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea
CID 135643746
N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-2-fluoro-5-nitrobenzamide
CID 42602382
2-chloro-N-(2,5-difluorophenyl)-5-nitrobenzamide
CID 7770244

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-N-(3-chloro-4-fluorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(Z)-N-(3-chloro-4-fluorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-5-nitrobenzamide (CID 135632123) is 2-chloro-N-[(Z)-N-(3-chloro-4-fluorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-N-(3-chloro-4-fluorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(Z)-N-(3-chloro-4-fluorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-5-nitrobenzamide is Cc1cc(C)nc(/N=C(\NC(=O)c2cc([N+](=O)[O-])ccc2Cl)Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-N-[(Z)-N-(3-chloro-4-fluorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-5-nitrobenzamide?
The InChIKey is XVYFUFAIYPYMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN6O3/c1-10-7-11(2)25-19(24-10)28-20(26-12-3-6-17(23)16(22)8-12)27-18(30)14-9-13(29(31)32)4-5-15(14)21/h3-9H,1-2H3,(H2,24,25,26,27,28,30).
What are the key properties of 2-chloro-N-[(Z)-N-(3-chloro-4-fluorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-5-nitrobenzamide?
2-chloro-N-[(Z)-N-(3-chloro-4-fluorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-5-nitrobenzamide has a molecular weight of 477.28 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-N-(3-chloro-4-fluorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-5-nitrobenzamide is sourced from PubChem (CID 135632123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).