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

C17H10BrF2N3 — CID 87662474

IUPAC4-(4-bromophenyl)-2-(2,6-difluorophenyl)-4H-pyrimidine-3-carbonitrile
SMILESN#CN1C(c2c(F)cccc2F)=NC=CC1c1ccc(Br)cc1
InChIInChI=1S/C17H10BrF2N3/c18-12-6-4-11(5-7-12)15-8-9-22-17(23(15)10-21)16-13(19)2-1-3-14(16)20/h1-9,15H
InChIKeyGFLHVQLTVSJMOZ-UHFFFAOYSA-N
MW374.19 g/mol
LogP4.53
Rot. Bonds2

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

4-(4-bromophenyl)-2-(2,6-difluorophenyl)-4H-pyrimidine-3-carbonitrile (PubChem CID 87662474) has the molecular formula C17H10BrF2N3 and a molecular weight of 374.19 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(2,6-difluorophenyl)-4H-pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(2,6-difluorophenyl)-4H-pyrimidine-3-carbonitrile
PubChem CID87662474
Molecular FormulaC17H10BrF2N3
Molecular Weight374.19 g/mol
Exact Mass373.00
IUPAC Name4-(4-bromophenyl)-2-(2,6-difluorophenyl)-4H-pyrimidine-3-carbonitrile
SMILESN#CN1C(c2c(F)cccc2F)=NC=CC1c1ccc(Br)cc1
InChIInChI=1S/C17H10BrF2N3/c18-12-6-4-11(5-7-12)15-8-9-22-17(23(15)10-21)16-13(19)2-1-3-14(16)20/h1-9,15H
InChIKeyGFLHVQLTVSJMOZ-UHFFFAOYSA-N
XLogP4.53
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-(2,6-difluorophenyl)-4H-pyrimidine-3-carbonitrile?
The IUPAC name of 4-(4-bromophenyl)-2-(2,6-difluorophenyl)-4H-pyrimidine-3-carbonitrile (CID 87662474) is 4-(4-bromophenyl)-2-(2,6-difluorophenyl)-4H-pyrimidine-3-carbonitrile.
What is the SMILES notation for 4-(4-bromophenyl)-2-(2,6-difluorophenyl)-4H-pyrimidine-3-carbonitrile?
The canonical SMILES for 4-(4-bromophenyl)-2-(2,6-difluorophenyl)-4H-pyrimidine-3-carbonitrile is N#CN1C(c2c(F)cccc2F)=NC=CC1c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-(2,6-difluorophenyl)-4H-pyrimidine-3-carbonitrile?
The InChIKey is GFLHVQLTVSJMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF2N3/c18-12-6-4-11(5-7-12)15-8-9-22-17(23(15)10-21)16-13(19)2-1-3-14(16)20/h1-9,15H.
What are the key properties of 4-(4-bromophenyl)-2-(2,6-difluorophenyl)-4H-pyrimidine-3-carbonitrile?
4-(4-bromophenyl)-2-(2,6-difluorophenyl)-4H-pyrimidine-3-carbonitrile has a molecular weight of 374.19 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-(2,6-difluorophenyl)-4H-pyrimidine-3-carbonitrile is sourced from PubChem (CID 87662474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).