N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide

C20H18FN5O — CID 135437318

IUPACN-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide
SMILESCc1cc(C)nc(/N=C(\NC(=O)c2ccc(F)cc2)Nc2ccccc2)n1
InChIInChI=1S/C20H18FN5O/c1-13-12-14(2)23-19(22-13)26-20(24-17-6-4-3-5-7-17)25-18(27)15-8-10-16(21)11-9-15/h3-12H,1-2H3,(H2,22,23,24,25,26,27)
InChIKeyMDBUMFDUFJMGCB-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.76
Rot. Bonds3

About N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide

N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide (PubChem CID 135437318) has the molecular formula C20H18FN5O and a molecular weight of 363.40 g/mol. Its IUPAC name is N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide
PubChem CID135437318
Molecular FormulaC20H18FN5O
Molecular Weight363.40 g/mol
Exact Mass363.15
IUPAC NameN-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide
SMILESCc1cc(C)nc(/N=C(\NC(=O)c2ccc(F)cc2)Nc2ccccc2)n1
InChIInChI=1S/C20H18FN5O/c1-13-12-14(2)23-19(22-13)26-20(24-17-6-4-3-5-7-17)25-18(27)15-8-10-16(21)11-9-15/h3-12H,1-2H3,(H2,22,23,24,25,26,27)
InChIKeyMDBUMFDUFJMGCB-UHFFFAOYSA-N
XLogP3.76
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.76
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'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide
CID 135478200
N-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
CID 135492102
N-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
CID 135516412
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide
CID 135467453
N-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(2-ethoxyphenyl)carbamimidoyl]benzamide
CID 135992391
N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
CID 135500733
1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea
CID 135643746
N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]phenothiazine-10-carboxamide
CID 135544715
N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 135452363
N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide
CID 135426548
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide
CID 135461570
N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide
CID 135414561

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide?
The IUPAC name of N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide (CID 135437318) is N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide?
The canonical SMILES for N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide is Cc1cc(C)nc(/N=C(\NC(=O)c2ccc(F)cc2)Nc2ccccc2)n1.
What is the InChIKey of N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide?
The InChIKey is MDBUMFDUFJMGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O/c1-13-12-14(2)23-19(22-13)26-20(24-17-6-4-3-5-7-17)25-18(27)15-8-10-16(21)11-9-15/h3-12H,1-2H3,(H2,22,23,24,25,26,27).
What are the key properties of N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide?
N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide has a molecular weight of 363.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide is sourced from PubChem (CID 135437318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).