N-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-[2-(3,4,5-trimethoxyphenyl)hydrazinyl]pyrimidin-4-amine

C20H18ClF4N5O3 — CID 141409963

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-[2-(3,4,5-trimethoxyphenyl)hydrazinyl]pyrimidin-4-amine
SMILESCOc1cc(NNc2ncc(F)c(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc(OC)c1OC
InChIInChI=1S/C20H18ClF4N5O3/c1-31-15-7-11(8-16(32-2)17(15)33-3)29-30-19-26-9-14(22)18(28-19)27-10-4-5-13(21)12(6-10)20(23,24)25/h4-9,29H,1-3H3,(H2,26,27,28,30)
InChIKeyFIOAQXJVMJADJY-UHFFFAOYSA-N
MW487.84 g/mol
LogP5.50
Rot. Bonds8

About N-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-[2-(3,4,5-trimethoxyphenyl)hydrazinyl]pyrimidin-4-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-[2-(3,4,5-trimethoxyphenyl)hydrazinyl]pyrimidin-4-amine (PubChem CID 141409963) has the molecular formula C20H18ClF4N5O3 and a molecular weight of 487.84 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-[2-(3,4,5-trimethoxyphenyl)hydrazinyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-[2-(3,4,5-trimethoxyphenyl)hydrazinyl]pyrimidin-4-amine
PubChem CID141409963
Molecular FormulaC20H18ClF4N5O3
Molecular Weight487.84 g/mol
Exact Mass487.10
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-[2-(3,4,5-trimethoxyphenyl)hydrazinyl]pyrimidin-4-amine
SMILESCOc1cc(NNc2ncc(F)c(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc(OC)c1OC
InChIInChI=1S/C20H18ClF4N5O3/c1-31-15-7-11(8-16(32-2)17(15)33-3)29-30-19-26-9-14(22)18(28-19)27-10-4-5-13(21)12(6-10)20(23,24)25/h4-9,29H,1-3H3,(H2,26,27,28,30)
InChIKeyFIOAQXJVMJADJY-UHFFFAOYSA-N
XLogP5.50
TPSA89.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.84
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-[2-(3,4,5-trimethoxyphenyl)hydrazinyl]pyrimidin-4-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-[2-(3,4,5-trimethoxyphenyl)hydrazinyl]pyrimidin-4-amine (CID 141409963) is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-[2-(3,4,5-trimethoxyphenyl)hydrazinyl]pyrimidin-4-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-[2-(3,4,5-trimethoxyphenyl)hydrazinyl]pyrimidin-4-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-[2-(3,4,5-trimethoxyphenyl)hydrazinyl]pyrimidin-4-amine is COc1cc(NNc2ncc(F)c(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc(OC)c1OC.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-[2-(3,4,5-trimethoxyphenyl)hydrazinyl]pyrimidin-4-amine?
The InChIKey is FIOAQXJVMJADJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4N5O3/c1-31-15-7-11(8-16(32-2)17(15)33-3)29-30-19-26-9-14(22)18(28-19)27-10-4-5-13(21)12(6-10)20(23,24)25/h4-9,29H,1-3H3,(H2,26,27,28,30).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-[2-(3,4,5-trimethoxyphenyl)hydrazinyl]pyrimidin-4-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-[2-(3,4,5-trimethoxyphenyl)hydrazinyl]pyrimidin-4-amine has a molecular weight of 487.84 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-[2-(3,4,5-trimethoxyphenyl)hydrazinyl]pyrimidin-4-amine is sourced from PubChem (CID 141409963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).