N-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide

C20H17Cl2N5O — CID 135516412

IUPACN-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
SMILESCc1cc(C)nc(/N=C(/NC(=O)c2ccccc2)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C20H17Cl2N5O/c1-12-10-13(2)24-19(23-12)27-20(25-15-8-9-16(21)17(22)11-15)26-18(28)14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,23,24,25,26,27,28)
InChIKeyLXQDEHSOTOFEEF-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.93
Rot. Bonds3

About N-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide

N-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide (PubChem CID 135516412) has the molecular formula C20H17Cl2N5O and a molecular weight of 414.30 g/mol. Its IUPAC name is N-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
PubChem CID135516412
Molecular FormulaC20H17Cl2N5O
Molecular Weight414.30 g/mol
Exact Mass413.08
IUPAC NameN-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
SMILESCc1cc(C)nc(/N=C(/NC(=O)c2ccccc2)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C20H17Cl2N5O/c1-12-10-13(2)24-19(23-12)27-20(25-15-8-9-16(21)17(22)11-15)26-18(28)14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,23,24,25,26,27,28)
InChIKeyLXQDEHSOTOFEEF-UHFFFAOYSA-N
XLogP4.93
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
CID 135492102
N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
CID 135500733
N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide
CID 135437318
1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethylphenyl)carbamimidoyl]urea
CID 135500429
N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2,2-dimethylpropanamide
CID 135437322
N-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]acetamide
CID 135641854
1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
CID 135422816
N-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(2-ethoxyphenyl)carbamimidoyl]benzamide
CID 135992391
2-chloro-N-[(Z)-N-(3-chloro-4-fluorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-5-nitrobenzamide
CID 135632123
N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide
CID 135426548
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide
CID 135467453
1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea
CID 135643746

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide?
The IUPAC name of N-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide (CID 135516412) is N-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide.
What is the SMILES notation for N-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide?
The canonical SMILES for N-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide is Cc1cc(C)nc(/N=C(/NC(=O)c2ccccc2)Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of N-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide?
The InChIKey is LXQDEHSOTOFEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O/c1-12-10-13(2)24-19(23-12)27-20(25-15-8-9-16(21)17(22)11-15)26-18(28)14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,23,24,25,26,27,28).
What are the key properties of N-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide?
N-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide has a molecular weight of 414.30 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide is sourced from PubChem (CID 135516412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).