N-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine

C12H10BrClFN3 — CID 87926310

IUPACN-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine
SMILESFc1cnc(Cl)nc1NCCc1ccc(Br)cc1
InChIInChI=1S/C12H10BrClFN3/c13-9-3-1-8(2-4-9)5-6-16-11-10(15)7-17-12(14)18-11/h1-4,7H,5-6H2,(H,16,17,18)
InChIKeyJOZMSEDZJTZQJK-UHFFFAOYSA-N
MW330.59 g/mol
LogP3.69
Rot. Bonds4

About N-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine

N-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine (PubChem CID 87926310) has the molecular formula C12H10BrClFN3 and a molecular weight of 330.59 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine
PubChem CID87926310
Molecular FormulaC12H10BrClFN3
Molecular Weight330.59 g/mol
Exact Mass328.97
IUPAC NameN-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine
SMILESFc1cnc(Cl)nc1NCCc1ccc(Br)cc1
InChIInChI=1S/C12H10BrClFN3/c13-9-3-1-8(2-4-9)5-6-16-11-10(15)7-17-12(14)18-11/h1-4,7H,5-6H2,(H,16,17,18)
InChIKeyJOZMSEDZJTZQJK-UHFFFAOYSA-N
XLogP3.69
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.59
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine?
The IUPAC name of N-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine (CID 87926310) is N-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine.
What is the SMILES notation for N-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine?
The canonical SMILES for N-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine is Fc1cnc(Cl)nc1NCCc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine?
The InChIKey is JOZMSEDZJTZQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFN3/c13-9-3-1-8(2-4-9)5-6-16-11-10(15)7-17-12(14)18-11/h1-4,7H,5-6H2,(H,16,17,18).
What are the key properties of N-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine?
N-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine has a molecular weight of 330.59 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 87926310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).