N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine

C23H17Cl2FN4 — CID 23000397

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine
SMILESFc1ccc(-c2cnc(NCCc3ccc(Cl)cc3Cl)nc2-c2ccncc2)cc1
InChIInChI=1S/C23H17Cl2FN4/c24-18-4-1-16(21(25)13-18)9-12-28-23-29-14-20(15-2-5-19(26)6-3-15)22(30-23)17-7-10-27-11-8-17/h1-8,10-11,13-14H,9,12H2,(H,28,29,30)
InChIKeyZKDUKYAUWFNAOX-UHFFFAOYSA-N
MW439.32 g/mol
LogP6.31
Rot. Bonds6

About N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine

N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine (PubChem CID 23000397) has the molecular formula C23H17Cl2FN4 and a molecular weight of 439.32 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine
PubChem CID23000397
Molecular FormulaC23H17Cl2FN4
Molecular Weight439.32 g/mol
Exact Mass438.08
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine
SMILESFc1ccc(-c2cnc(NCCc3ccc(Cl)cc3Cl)nc2-c2ccncc2)cc1
InChIInChI=1S/C23H17Cl2FN4/c24-18-4-1-16(21(25)13-18)9-12-28-23-29-14-20(15-2-5-19(26)6-3-15)22(30-23)17-7-10-27-11-8-17/h1-8,10-11,13-14H,9,12H2,(H,28,29,30)
InChIKeyZKDUKYAUWFNAOX-UHFFFAOYSA-N
XLogP6.31
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.32
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine (CID 23000397) is N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine is Fc1ccc(-c2cnc(NCCc3ccc(Cl)cc3Cl)nc2-c2ccncc2)cc1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine?
The InChIKey is ZKDUKYAUWFNAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2FN4/c24-18-4-1-16(21(25)13-18)9-12-28-23-29-14-20(15-2-5-19(26)6-3-15)22(30-23)17-7-10-27-11-8-17/h1-8,10-11,13-14H,9,12H2,(H,28,29,30).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine?
N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine has a molecular weight of 439.32 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 23000397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).