N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide

C21H17ClF3N5O — CID 135500733

IUPACN-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
SMILESCc1cc(C)nc(/N=C(\NC(=O)c2ccccc2)Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C21H17ClF3N5O/c1-12-10-13(2)27-19(26-12)30-20(29-18(31)14-6-4-3-5-7-14)28-17-11-15(21(23,24)25)8-9-16(17)22/h3-11H,1-2H3,(H2,26,27,28,29,30,31)
InChIKeyNCIMNZMGIASSGZ-UHFFFAOYSA-N
MW447.85 g/mol
LogP5.30
Rot. Bonds3

About N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide

N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide (PubChem CID 135500733) has the molecular formula C21H17ClF3N5O and a molecular weight of 447.85 g/mol. Its IUPAC name is N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
PubChem CID135500733
Molecular FormulaC21H17ClF3N5O
Molecular Weight447.85 g/mol
Exact Mass447.11
IUPAC NameN-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
SMILESCc1cc(C)nc(/N=C(\NC(=O)c2ccccc2)Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C21H17ClF3N5O/c1-12-10-13(2)27-19(26-12)30-20(29-18(31)14-6-4-3-5-7-14)28-17-11-15(21(23,24)25)8-9-16(17)22/h3-11H,1-2H3,(H2,26,27,28,29,30,31)
InChIKeyNCIMNZMGIASSGZ-UHFFFAOYSA-N
XLogP5.30
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.85
LogP ≤ 55.30
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

1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride
CID 171152064
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide
CID 135461570
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(1-phenylethylideneamino)oxamide
CID 3457721
N-[3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
CID 17154442
N-[N-(5-chloro-2-methoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-methoxybenzamide
CID 135436053
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109319403
N-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-phenylacetamide
CID 113000074
N-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide
CID 5160563
1-(2,4-dichlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]urea
CID 135643746
N-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]acetamide
CID 135641854
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide?
The IUPAC name of N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide (CID 135500733) is N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide.
What is the SMILES notation for N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide?
The canonical SMILES for N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide is Cc1cc(C)nc(/N=C(\NC(=O)c2ccccc2)Nc2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide?
The InChIKey is NCIMNZMGIASSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O/c1-12-10-13(2)27-19(26-12)30-20(29-18(31)14-6-4-3-5-7-14)28-17-11-15(21(23,24)25)8-9-16(17)22/h3-11H,1-2H3,(H2,26,27,28,29,30,31).
What are the key properties of N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide?
N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide has a molecular weight of 447.85 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide is sourced from PubChem (CID 135500733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).