2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine

C22H16ClFN4O — CID 71204068

IUPAC2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine
SMILESFc1ccc(Oc2ccc(CNc3ccnc(-c4cncc(Cl)c4)n3)cc2)cc1
InChIInChI=1S/C22H16ClFN4O/c23-17-11-16(13-25-14-17)22-26-10-9-21(28-22)27-12-15-1-5-19(6-2-15)29-20-7-3-18(24)4-8-20/h1-11,13-14H,12H2,(H,26,27,28)
InChIKeyIAKWYSFVDUEMIO-UHFFFAOYSA-N
MW406.85 g/mol
LogP5.74
Rot. Bonds6

About 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine

2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine (PubChem CID 71204068) has the molecular formula C22H16ClFN4O and a molecular weight of 406.85 g/mol. Its IUPAC name is 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine
PubChem CID71204068
Molecular FormulaC22H16ClFN4O
Molecular Weight406.85 g/mol
Exact Mass406.10
IUPAC Name2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine
SMILESFc1ccc(Oc2ccc(CNc3ccnc(-c4cncc(Cl)c4)n3)cc2)cc1
InChIInChI=1S/C22H16ClFN4O/c23-17-11-16(13-25-14-17)22-26-10-9-21(28-22)27-12-15-1-5-19(6-2-15)29-20-7-3-18(24)4-8-20/h1-11,13-14H,12H2,(H,26,27,28)
InChIKeyIAKWYSFVDUEMIO-UHFFFAOYSA-N
XLogP5.74
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.85
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine (CID 71204068) is 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine is Fc1ccc(Oc2ccc(CNc3ccnc(-c4cncc(Cl)c4)n3)cc2)cc1.
What is the InChIKey of 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is IAKWYSFVDUEMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O/c23-17-11-16(13-25-14-17)22-26-10-9-21(28-22)27-12-15-1-5-19(6-2-15)29-20-7-3-18(24)4-8-20/h1-11,13-14H,12H2,(H,26,27,28).
What are the key properties of 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine?
2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 406.85 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 71204068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).