N-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-amine

C21H17ClFN5 — CID 46951008

IUPACN-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-amine
SMILESFc1ccc(-c2nc(NCCc3ccccc3Cl)ncc2-c2ncc[nH]2)cc1
InChIInChI=1S/C21H17ClFN5/c22-18-4-2-1-3-14(18)9-10-26-21-27-13-17(20-24-11-12-25-20)19(28-21)15-5-7-16(23)8-6-15/h1-8,11-13H,9-10H2,(H,24,25)(H,26,27,28)
InChIKeyDNJFYLVNXIBHKS-UHFFFAOYSA-N
MW393.85 g/mol
LogP4.98
Rot. Bonds6

About N-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-amine

N-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-amine (PubChem CID 46951008) has the molecular formula C21H17ClFN5 and a molecular weight of 393.85 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-amine
PubChem CID46951008
Molecular FormulaC21H17ClFN5
Molecular Weight393.85 g/mol
Exact Mass393.12
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-amine
SMILESFc1ccc(-c2nc(NCCc3ccccc3Cl)ncc2-c2ncc[nH]2)cc1
InChIInChI=1S/C21H17ClFN5/c22-18-4-2-1-3-14(18)9-10-26-21-27-13-17(20-24-11-12-25-20)19(28-21)15-5-7-16(23)8-6-15/h1-8,11-13H,9-10H2,(H,24,25)(H,26,27,28)
InChIKeyDNJFYLVNXIBHKS-UHFFFAOYSA-N
XLogP4.98
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-amine?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-amine (CID 46951008) is N-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-amine is Fc1ccc(-c2nc(NCCc3ccccc3Cl)ncc2-c2ncc[nH]2)cc1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-amine?
The InChIKey is DNJFYLVNXIBHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5/c22-18-4-2-1-3-14(18)9-10-26-21-27-13-17(20-24-11-12-25-20)19(28-21)15-5-7-16(23)8-6-15/h1-8,11-13H,9-10H2,(H,24,25)(H,26,27,28).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-amine?
N-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-amine has a molecular weight of 393.85 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 46951008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).