N-(4-bromophenyl)-2,5-dichloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine

C14H11BrCl2F3N3 — CID 18186478

IUPACN-(4-bromophenyl)-2,5-dichloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
SMILESFC(F)(F)CCCN(c1ccc(Br)cc1)c1nc(Cl)ncc1Cl
InChIInChI=1S/C14H11BrCl2F3N3/c15-9-2-4-10(5-3-9)23(7-1-6-14(18,19)20)12-11(16)8-21-13(17)22-12/h2-5,8H,1,6-7H2
InChIKeyZMJIQEIPEZHJQR-UHFFFAOYSA-N
MW429.07 g/mol
LogP6.03
Rot. Bonds5

About N-(4-bromophenyl)-2,5-dichloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine

N-(4-bromophenyl)-2,5-dichloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine (PubChem CID 18186478) has the molecular formula C14H11BrCl2F3N3 and a molecular weight of 429.07 g/mol. Its IUPAC name is N-(4-bromophenyl)-2,5-dichloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-2,5-dichloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
PubChem CID18186478
Molecular FormulaC14H11BrCl2F3N3
Molecular Weight429.07 g/mol
Exact Mass426.95
IUPAC NameN-(4-bromophenyl)-2,5-dichloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
SMILESFC(F)(F)CCCN(c1ccc(Br)cc1)c1nc(Cl)ncc1Cl
InChIInChI=1S/C14H11BrCl2F3N3/c15-9-2-4-10(5-3-9)23(7-1-6-14(18,19)20)12-11(16)8-21-13(17)22-12/h2-5,8H,1,6-7H2
InChIKeyZMJIQEIPEZHJQR-UHFFFAOYSA-N
XLogP6.03
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.07
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2,5-dichloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine?
The IUPAC name of N-(4-bromophenyl)-2,5-dichloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine (CID 18186478) is N-(4-bromophenyl)-2,5-dichloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine.
What is the SMILES notation for N-(4-bromophenyl)-2,5-dichloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine?
The canonical SMILES for N-(4-bromophenyl)-2,5-dichloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine is FC(F)(F)CCCN(c1ccc(Br)cc1)c1nc(Cl)ncc1Cl.
What is the InChIKey of N-(4-bromophenyl)-2,5-dichloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine?
The InChIKey is ZMJIQEIPEZHJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2F3N3/c15-9-2-4-10(5-3-9)23(7-1-6-14(18,19)20)12-11(16)8-21-13(17)22-12/h2-5,8H,1,6-7H2.
What are the key properties of N-(4-bromophenyl)-2,5-dichloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine?
N-(4-bromophenyl)-2,5-dichloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine has a molecular weight of 429.07 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2,5-dichloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine is sourced from PubChem (CID 18186478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).