6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine

C19H11ClF7N5O — CID 25227406

IUPAC6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2cc(Cl)nc(N/N=C/c3ccc(OC(F)(F)F)cc3)n2)cc1C(F)(F)F
InChIInChI=1S/C19H11ClF7N5O/c20-15-8-16(29-11-3-6-14(21)13(7-11)18(22,23)24)31-17(30-15)32-28-9-10-1-4-12(5-2-10)33-19(25,26)27/h1-9H,(H2,29,30,31,32)/b28-9+
InChIKeyDSBOEZREFBTHIY-HIUVJMHLSA-N
MW493.77 g/mol
LogP6.38
Rot. Bonds6

About 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine

6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine (PubChem CID 25227406) has the molecular formula C19H11ClF7N5O and a molecular weight of 493.77 g/mol. Its IUPAC name is 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
PubChem CID25227406
Molecular FormulaC19H11ClF7N5O
Molecular Weight493.77 g/mol
Exact Mass493.05
IUPAC Name6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2cc(Cl)nc(N/N=C/c3ccc(OC(F)(F)F)cc3)n2)cc1C(F)(F)F
InChIInChI=1S/C19H11ClF7N5O/c20-15-8-16(29-11-3-6-14(21)13(7-11)18(22,23)24)31-17(30-15)32-28-9-10-1-4-12(5-2-10)33-19(25,26)27/h1-9H,(H2,29,30,31,32)/b28-9+
InChIKeyDSBOEZREFBTHIY-HIUVJMHLSA-N
XLogP6.38
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.77
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine (CID 25227406) is 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine is Fc1ccc(Nc2cc(Cl)nc(N/N=C/c3ccc(OC(F)(F)F)cc3)n2)cc1C(F)(F)F.
What is the InChIKey of 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The InChIKey is DSBOEZREFBTHIY-HIUVJMHLSA-N. The full InChI is InChI=1S/C19H11ClF7N5O/c20-15-8-16(29-11-3-6-14(21)13(7-11)18(22,23)24)31-17(30-15)32-28-9-10-1-4-12(5-2-10)33-19(25,26)27/h1-9H,(H2,29,30,31,32)/b28-9+.
What are the key properties of 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine?
6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine has a molecular weight of 493.77 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 25227406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).