4-(4-bromophenyl)-3-chloro-2-(2,6-difluorophenyl)-4H-pyrimidine

C16H10BrClF2N2 — CID 54137839

IUPAC4-(4-bromophenyl)-3-chloro-2-(2,6-difluorophenyl)-4H-pyrimidine
SMILESFc1cccc(F)c1C1=NC=CC(c2ccc(Br)cc2)N1Cl
InChIInChI=1S/C16H10BrClF2N2/c17-11-6-4-10(5-7-11)14-8-9-21-16(22(14)18)15-12(19)2-1-3-13(15)20/h1-9,14H
InChIKeyNYYWCQODMCMLIG-UHFFFAOYSA-N
MW383.62 g/mol
LogP5.20
Rot. Bonds2

About 4-(4-bromophenyl)-3-chloro-2-(2,6-difluorophenyl)-4H-pyrimidine

4-(4-bromophenyl)-3-chloro-2-(2,6-difluorophenyl)-4H-pyrimidine (PubChem CID 54137839) has the molecular formula C16H10BrClF2N2 and a molecular weight of 383.62 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-chloro-2-(2,6-difluorophenyl)-4H-pyrimidine.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-chloro-2-(2,6-difluorophenyl)-4H-pyrimidine
PubChem CID54137839
Molecular FormulaC16H10BrClF2N2
Molecular Weight383.62 g/mol
Exact Mass381.97
IUPAC Name4-(4-bromophenyl)-3-chloro-2-(2,6-difluorophenyl)-4H-pyrimidine
SMILESFc1cccc(F)c1C1=NC=CC(c2ccc(Br)cc2)N1Cl
InChIInChI=1S/C16H10BrClF2N2/c17-11-6-4-10(5-7-11)14-8-9-21-16(22(14)18)15-12(19)2-1-3-13(15)20/h1-9,14H
InChIKeyNYYWCQODMCMLIG-UHFFFAOYSA-N
XLogP5.20
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-chloro-2-(2,6-difluorophenyl)-4H-pyrimidine?
The IUPAC name of 4-(4-bromophenyl)-3-chloro-2-(2,6-difluorophenyl)-4H-pyrimidine (CID 54137839) is 4-(4-bromophenyl)-3-chloro-2-(2,6-difluorophenyl)-4H-pyrimidine.
What is the SMILES notation for 4-(4-bromophenyl)-3-chloro-2-(2,6-difluorophenyl)-4H-pyrimidine?
The canonical SMILES for 4-(4-bromophenyl)-3-chloro-2-(2,6-difluorophenyl)-4H-pyrimidine is Fc1cccc(F)c1C1=NC=CC(c2ccc(Br)cc2)N1Cl.
What is the InChIKey of 4-(4-bromophenyl)-3-chloro-2-(2,6-difluorophenyl)-4H-pyrimidine?
The InChIKey is NYYWCQODMCMLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClF2N2/c17-11-6-4-10(5-7-11)14-8-9-21-16(22(14)18)15-12(19)2-1-3-13(15)20/h1-9,14H.
What are the key properties of 4-(4-bromophenyl)-3-chloro-2-(2,6-difluorophenyl)-4H-pyrimidine?
4-(4-bromophenyl)-3-chloro-2-(2,6-difluorophenyl)-4H-pyrimidine has a molecular weight of 383.62 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-chloro-2-(2,6-difluorophenyl)-4H-pyrimidine is sourced from PubChem (CID 54137839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).