N-[1-(4-bromophenyl)propyl]-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine

C15H16BrClFN3 — CID 19103990

IUPACN-[1-(4-bromophenyl)propyl]-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine
SMILESCCC(Nc1ncnc(C(C)F)c1Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrClFN3/c1-3-12(10-4-6-11(16)7-5-10)21-15-13(17)14(9(2)18)19-8-20-15/h4-9,12H,3H2,1-2H3,(H,19,20,21)
InChIKeyBWWWOXJAXMZNBQ-UHFFFAOYSA-N
MW372.67 g/mol
LogP5.49
Rot. Bonds5

About N-[1-(4-bromophenyl)propyl]-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine

N-[1-(4-bromophenyl)propyl]-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine (PubChem CID 19103990) has the molecular formula C15H16BrClFN3 and a molecular weight of 372.67 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)propyl]-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)propyl]-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine
PubChem CID19103990
Molecular FormulaC15H16BrClFN3
Molecular Weight372.67 g/mol
Exact Mass371.02
IUPAC NameN-[1-(4-bromophenyl)propyl]-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine
SMILESCCC(Nc1ncnc(C(C)F)c1Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrClFN3/c1-3-12(10-4-6-11(16)7-5-10)21-15-13(17)14(9(2)18)19-8-20-15/h4-9,12H,3H2,1-2H3,(H,19,20,21)
InChIKeyBWWWOXJAXMZNBQ-UHFFFAOYSA-N
XLogP5.49
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.67
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)propyl]-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine?
The IUPAC name of N-[1-(4-bromophenyl)propyl]-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine (CID 19103990) is N-[1-(4-bromophenyl)propyl]-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-(4-bromophenyl)propyl]-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine?
The canonical SMILES for N-[1-(4-bromophenyl)propyl]-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine is CCC(Nc1ncnc(C(C)F)c1Cl)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)propyl]-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine?
The InChIKey is BWWWOXJAXMZNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClFN3/c1-3-12(10-4-6-11(16)7-5-10)21-15-13(17)14(9(2)18)19-8-20-15/h4-9,12H,3H2,1-2H3,(H,19,20,21).
What are the key properties of N-[1-(4-bromophenyl)propyl]-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine?
N-[1-(4-bromophenyl)propyl]-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine has a molecular weight of 372.67 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)propyl]-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 19103990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).